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Records |
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Author |
Rafiaani, P.; Kuppens, T.; Thomassen, G.; Van Dael, M.; Azadi, H.; Lebailly, P.; Van Passel, S. |
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Title |
A critical view on social performance assessment at company level : social life cycle analysis of an algae case |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
International Journal Of Life Cycle Assessment |
Abbreviated Journal |
Int J Life Cycle Ass |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering Management (ENM) |
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Abstract |
Purpose Social indicators are not easy to be quantitatively analyzed, although at the local scale, the social impacts might be relevant and important. Using the existing approaches for both quantitative and semi-qualitative measurements, this study aims to assess the social impacts of a company working on algae production systems in Belgium through social life cycle analysis (SLCA). By highlighting the opportunities and challenges on the way of applying the existing SLCA approaches at company level, the objective of this study is to contribute to the development of a suitable and clear SLCA approach when a company is considered as the unit of analysis. Methods Based on the list of potential social impact categories suggested by the United Nations Environment Program/Society of Environmental Toxicology and Chemistry (UNEP/SETAC) guidelines (2009) for SLCA, three stakeholder groups (workers, consumers, and local community) and three subcategories associated with each stakeholder group were identified as the most relevant for carbon capture and utilization technologies. Company and sector level data were collected using existing documents and reports, and the data were analyzed and scored using a combined quantitative and semi-quantitative approach to develop a social assessment model for the case study. Results and discussion The company appears to perform well for all the evaluated social indicators except the one related to the subcategory “equal opportunity/discrimination for workers” for which the share of women employed is lower compared with the sector-level data. The results of our assessment were further discussed regarding the challenges and limitations of performing SLCA at the company level. Based on our experience, the validity of the outcomes is significantly influenced by the data availability, the generality of the indicators introduced within the UNEP/SETAC guidelines, and the subjectivity in data collection for the semi-quantitative assessment among others. Conclusions By highlighting the difficulties and challenges of applying the SLCA at the company level, our study provides a starting point for improving the quantitative assessment and monitoring social implications at the company level within a regional foreground in Europe. |
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Wos |
000492643600001 |
Publication Date |
2019-10-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0948-3349; 1614-7502 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.8 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.8; 2020 IF: 3.173 |
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Call Number |
UA @ admin @ c:irua:164676 |
Serial |
6141 |
Permanent link to this record |
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Author |
Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. |
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Title |
How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
35 |
Pages |
19327-19341 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. |
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Wos |
000486175400045 |
Publication Date |
2019-08-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:162782 |
Serial |
6303 |
Permanent link to this record |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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Corporate Author |
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Place of Publication |
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Wos |
000486397800003 |
Publication Date |
2019-08-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
Permanent link to this record |
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Author |
Tran Phong Le, P.; Hofhuis, K.; Rana, A.; Huijben, M.; Hilgenkamp, H.; Rijnders, G.A.J.H.M.; ten Elshof, J.E.; Koster, G.; Gauquelin, N.; Lumbeeck, G.; Schuessler-Langeheine, C.; Popescu, H.; Fortuna, F.; Smit, S.; Verbeek, X.H.; Araizi-Kanoutas, G.; Mishra, S.; Vaskivskyi, I.; Duerr, H.A.; Golden, M.S. |
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Title |
Tailoring vanadium dioxide film orientation using nanosheets : a combined microscopy, diffraction, transport, and soft X-ray in transmission study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
1 |
Pages |
1900028 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Vanadium dioxide (VO2) is a much-discussed material for oxide electronics and neuromorphic computing applications. Here, heteroepitaxy of VO2 is realized on top of oxide nanosheets that cover either the amorphous silicon dioxide surfaces of Si substrates or X-ray transparent silicon nitride membranes. The out-of-plane orientation of the VO2 thin films is controlled at will between (011)(M1)/(110)(R) and (-402)(M1)/(002)(R) by coating the bulk substrates with Ti0.87O2 and NbWO6 nanosheets, respectively, prior to VO2 growth. Temperature-dependent X-ray diffraction and automated crystal orientation mapping in microprobe transmission electron microscope mode (ACOM-TEM) characterize the high phase purity, the crystallographic and orientational properties of the VO2 films. Transport measurements and soft X-ray absorption in transmission are used to probe the VO2 metal-insulator transition, showing results of a quality equal to those from epitaxial films on bulk single-crystal substrates. Successful local manipulation of two different VO2 orientations on a single substrate is demonstrated using VO2 grown on lithographically patterned lines of Ti0.87O2 and NbWO6 nanosheets investigated by electron backscatter diffraction. Finally, the excellent suitability of these nanosheet-templated VO2 films for advanced lensless imaging of the metal-insulator transition using coherent soft X-rays is discussed. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000505545800010 |
Publication Date |
2019-10-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
P.T.P.L. and K.H. contributed equally to this work. The authors thank Mark A. Smithers for performing high-resolution scanning electron microscopy and electron backscattering diffraction. The authors also thank Dr. Nicolas Jaouen for his contribution to the soft X-ray imaging experiments. This work is part of the DESCO research program of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). P.T.P.L. acknowledges the NWO/CW ECHO grant ECHO.15.CM2.043. N.G. acknowledges funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the FLAG-ERA JTC 2017 project GRAPH-EYE. G.L. acknowledges financial support from the Flemish Research Fund (FWO) under project G.0365.15N. I.V. acknowledges support by the U.S. Department of Energy, Office of Science under Award Number 0000231415. |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:165705 |
Serial |
6325 |
Permanent link to this record |
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Author |
Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. |
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Title |
Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
52 |
Pages |
31261-31270 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000566579400025 |
Publication Date |
2020-08-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
EMAT @ emat @c:irua:172059 |
Serial |
6416 |
Permanent link to this record |
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Author |
Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D. |
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Title |
Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
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Volume |
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Issue |
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Pages |
1-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa. |
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Wos |
000549651600001 |
Publication Date |
2020-06-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1478-422x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.8 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ; |
Approved |
Most recent IF: 1.8; 2020 IF: 0.879 |
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Call Number |
UA @ admin @ c:irua:171292 |
Serial |
6478 |
Permanent link to this record |
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Author |
Muys, M.; Papini, G.; Spiller, M.; Sakarika, M.; Schwaiger, B.; Lesueur, C.; Vermeir, P.; Vlaeminck, S.E. |
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Title |
Dried aerobic heterotrophic bacteria from treatment of food and beverage effluents: Screening of correlations between operation parameters and microbial protein quality |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
307 |
Issue |
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Pages |
123242-11 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
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Corporate Author |
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Place of Publication |
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Editor |
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Wos |
000528857700051 |
Publication Date |
2020-03-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
1 |
Open Access |
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Notes |
; The authors kindly thank (i) i-Cleantech Flanders MIP (Milieu-innovatieplatform) for financial support through the MicroNOD project (Microbial Nutrients on Demand), (ii) Erik Fransen (StatUA) for the helpful advice on the statistical analysis, and (iii) Ilse De Leersnyder and Diederik Leenknecht for assistance with the EAA analysis. ; |
Approved |
Most recent IF: 11.4; 2020 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:169452 |
Serial |
6491 |
Permanent link to this record |
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Author |
Vanderveken, F.; Ahmad, H.; Heyns, M.; Sorée, B.; Adelmann, C.; Ciubotaru, F. |
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Title |
Excitation and propagation of spin waves in non-uniformly magnetized waveguides |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
53 |
Issue |
49 |
Pages |
495006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The characteristics of spin waves in ferromagnetic waveguides with non-uniform magnetization have been investigated for situations where the shape anisotropy field of the waveguide is comparable to the external bias field. Spin-wave generation was realized by the magnetoelastic effect by applying normal and shear strain components, as well as by the Oersted field emitted by an inductive antenna. The magnetoelastic excitation field has a non-uniform profile over the width of the waveguide because of the non-uniform magnetization orientation, whereas the Oersted field remains uniform. Using micromagnetic simulations, we indicate that both types of excitation fields generate quantised width modes with both odd and even mode numbers as well as tilted phase fronts. We demonstrate that these effects originate from the average magnetization orientation with respect to the main axes of the magnetic waveguide. Furthermore, it is indicated that the excitation efficiency of the second-order mode generally surpasses that of the first-order mode due to their symmetry. The relative intensity of the excited modes can be controlled by the strain state as well as by tuning the dimensions of the excitation area. Finally, we demonstrate that the nonreciprocity of spin-wave radiation due to the chirality of an Oersted field generated by an inductive antenna is absent for magnetoelastic spin-wave excitation. |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000575331600001 |
Publication Date |
2020-08-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by imec's industrial affiliate program on beyond-CMOS logic. It has also received funding from the European Union's Horizon 2020 research and innovation program within the FET-OPEN project CHIRON under grant agreement No. 801055. F V acknowledges financial support from the Research Foundation -Flanders (FWO) through grant No. 1S05719N. ; |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:172641 |
Serial |
6515 |
Permanent link to this record |
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Author |
Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Research |
Abbreviated Journal |
J Mater Res |
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Volume |
35 |
Issue |
11 |
Pages |
1397-1406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties. |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000540764300005 |
Publication Date |
2020-04-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0884-2914 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.673 |
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Call Number |
UA @ admin @ c:irua:170185 |
Serial |
6525 |
Permanent link to this record |
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Author |
Choisez, L.; Ding, L.; Marteleur, M.; Idrissi, H.; Pardoen, T.; Jacques, P.J. |
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Title |
High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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Volume |
11 |
Issue |
1 |
Pages |
2110 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000558816700010 |
Publication Date |
2020-04-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; The Fonds National de Recherche Scientifique FNRS is gratefully acknowledged for the grant no. T.0127.19, the research grant of L.C. and the research mandate of H.I. The authors are thankful to J. Adrien and E. Maire for their help with the X-ray tomography analysis, to J.D. Embury for the fruitful discussions and to F. Prima for provisioning the material. ; |
Approved |
Most recent IF: 16.6; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171318 |
Serial |
6536 |
Permanent link to this record |
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Author |
Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J. |
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Title |
Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
Volume |
33 |
Issue |
5 |
Pages |
055001 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000588209300001 |
Publication Date |
2020-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:173679 |
Serial |
6545 |
Permanent link to this record |
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Author |
Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
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Title |
Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
128 |
Issue |
15 |
Pages |
155707 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000585807400004 |
Publication Date |
2020-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
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|
Notes |
; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:173591 |
Serial |
6571 |
Permanent link to this record |
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Author |
Liu, J.-W.; Wu, S.-M.; Wang, L.-Y.; Tian, G.; Qin, Y.; Wu, J.-X.; Zhao, X.-F.; Zhang, Y.-X.; Chang, G.-G.; Wu, L.; Zhang, Y.-X.; Li, Z.-F.; Guo, C.-Y.; Janiak, C.; Lenaerts, S.; Yang, X.-Y. |
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Title |
Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemcatchem |
Abbreviated Journal |
Chemcatchem |
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Volume |
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Issue |
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Pages |
1-6 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000554645800001 |
Publication Date |
2020-07-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1867-3880; 1867-3899 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.5 |
Times cited |
1 |
Open Access |
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|
Notes |
; We acknowledge a joint DFG-NSFC project (DFG JA466/39-1, NSFC grant 51861135313). This work was also supported by National Key R&D Program of China (2017YFC1103800), NSFC (U1662134, 21711530705), Jilin Province Science and Technology Development Plan (20180101208JC), HPNSF (2016CFA033), FRFCU (19lgzd16) and ISTCP (2015DFE52870). ; |
Approved |
Most recent IF: 4.5; 2020 IF: 4.803 |
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Call Number |
UA @ admin @ c:irua:171178 |
Serial |
6579 |
Permanent link to this record |
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Author |
Peng, L.; Xie, Y.; Van Beeck, W.; Zhu, W.; Van Tendeloo, M.; Tytgat, T.; Lebeer, S.; Vlaeminck, S.E. |
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Title |
Return-sludge treatment with endogenous free nitrous acid limits nitrate production and N₂O emission for mainstream partial nitritation/anammox |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Environmental Science & Technology |
Abbreviated Journal |
Environ Sci Technol |
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Volume |
54 |
Issue |
9 |
Pages |
5822-5831 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Nitrite oxidizing bacteria (NOB) and nitrous oxide (N2O) hinder the development of mainstream partial nitritation/anammox. To overcome these, endogenous free ammonia (FA) and free nitrous acid (FNA), which can be produced in the sidestream, were used for return-sludge treatment for two integrated-film activated sludge reactors containing biomass in flocs and on carriers. The repeated exposure of biomass from one reactor to FA shocks had a limited impact on NOB suppression but inhibited anammox bacteria (AnAOB). In the other reactor, repeated FNA shocks to the separated flocs failed to limit the system’s nitrate production since NOB activity was still high on the biofilms attached to the unexposed carriers. In contrast, the repeated FNA treatment of flocs and carriers favored aerobic ammonium-oxidizing bacteria (AerAOB) over NOB activity with AnAOB negligibly affected. It was further revealed that return-sludge treatment with higher FNA levels led to lower N2O emissions under similar effluent nitrite concentrations. On this basis, weekly 4 h FNA shocks of 2.0 mg of HNO2-N/L were identified as an optimal and realistic treatment, which not only enabled nitrogen removal efficiencies of ∼65% at nitrogen removal rates of ∼130 mg of N/L/d (20 °C) but also yielded the lowest cost and carbon footprint. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000530651900057 |
Publication Date |
2020-03-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0013-936x; 1520-5851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
1 |
Open Access |
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Notes |
; This study was supported by the European Commission Horizon 2020 Program through Marie Curie Individual Fellowship (N2OPNA-708592). W. V.B. and S. L. were supported by grants from the Flanders Innovation and Entrepreneurship Agency [IWT-SBO ProCure project (IWT/50052) by IWT-SBO ProCure and internal Uantwerpen funding]. The authors are grateful to the research collaboration. The authors declare no conflict of interest. ; |
Approved |
Most recent IF: 11.4; 2020 IF: 6.198 |
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Call Number |
UA @ admin @ c:irua:168829 |
Serial |
6596 |
Permanent link to this record |
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Author |
Menezes, R.M.; de Souza Silva, C.C.; Milošević, M.V. |
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Title |
Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
21 |
Pages |
214429-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
High tunability of two-dimensional magnetic materials (by strain, gating, heterostructuring, or otherwise) provides unique conditions for studying versatile magnetic properties and controlling emergent magnetic phases. Expanding the scope of achievable magnetic phenomena in such materials is important for both fundamental and technological advances. Here we perform atomistic spin-dynamics simulations to explore the (chiral) magnetic phases of atomic monolayers in the limit of suppressed first-neighbors exchange interaction. We report the rich phase diagram of exotic magnetic configurations, obtained for both square and honeycomb lattice symmetries, comprising coexistence of ferromagnetic and antiferromagnetic spin cycloids, as well as multiple types of magnetic skyrmions. We perform a minimum-energy path analysis for the skyrmion collapse to evaluate the stability of such topological objects and reveal that magnetic monolayers could be good candidates to host the antiferromagnetic skyrmions that are experimentally evasive to date. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000540910100002 |
Publication Date |
2020-06-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE (under Grant No. APQ-0198-1.05/14), CAPES, and CNPq. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:170176 |
Serial |
6610 |
Permanent link to this record |
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Author |
Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R. |
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Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000568994800005 |
Publication Date |
2020-09-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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|
Notes |
; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
Permanent link to this record |
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Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
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Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
128 |
Issue |
12 |
Pages |
124303 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000576393200002 |
Publication Date |
2020-09-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
Permanent link to this record |
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Author |
Han, Y.; Zeng, Y.; Hendrickx, M.; Hadermann, J.; Stephens, P.W.; Zhu, C.; Grams, C.P.; Hemberger, J.; Frank, C.; Li, S.; Wu, M.X.; Retuerto, M.; Croft, M.; Walker, D.; Yao, D.-X.; Greenblatt, M.; Li, M.-R. |
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Title |
Universal a-cation splitting in LiNbO₃-type structure driven by intrapositional multivalent coupling |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
142 |
Issue |
15 |
Pages |
7168-7178 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Understanding the electric dipole switching in multiferroic materials requires deep insight of the atomic-scale local structure evolution to reveal the ferroelectric mechanism, which remains unclear and lacks a solid experimental indicator in high-pressure prepared LiNbO3-type polar magnets. Here, we report the discovery of Zn-ion splitting in LiNbO3-type Zn2FeNbO6 established by multiple diffraction techniques. The coexistence of a high-temperature paraelectric-like phase in the polar Zn2FeNbO6 lattice motivated us to revisit other high-pressure prepared LiNbO3-type A(2)BB'O-6 compounds. The A-site atomic splitting (similar to 1.0-1.2 angstrom between the split-atom pair) in B/B'-mixed Zn2FeTaO6 and O/N-mixed ZnTaO2N is verified by both powder X-ray diffraction structural refinements and high angle annular dark field scanning transmission electron microscopy images, but is absent in single-B-site ZnSnO3. Theoretical calculations are in good agreement with experimental results and suggest that this kind of A-site splitting also exists in the B-site mixed Mn-analogues, Mn2FeMO6 (M = Nb, Ta) and anion-mixed MnTaO2N, where the smaller A-site splitting (similar to 0.2 angstrom atomic displacement) is attributed to magnetic interactions and bonding between A and B cations. These findings reveal universal A-site splitting in LiNbO3-type structures with mixed multivalent B/B', or anionic sites, and the splitting-atomic displacement can be strongly suppressed by magnetic interactions and/or hybridization of valence bands between d electrons of the A- and B-site cations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526300600046 |
Publication Date |
2020-03-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
; This work was supported by the National Science Foundation of China (NSFC-21875287), the Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069), and an NSF-DMR-1507252 grant (U.S.). Use of the NSLS, Brookhaven National Laboratory, was supported by the DOE BES (DE-AC02-98CH10886). M.R. is thankful for the Spanish Juan de la Cierva grant FPDI-2013-17582. Y.Z. and D.-X.Y. are supported by NKRDPC-2018YFA0306001, NKRDPC-2017YFA0206203, NSFC-11974432, NSFG-2019A1515011337, the National Supercomputer Center in Guangzhou, and the Leading Talent Program of Guangdong Special Projects. Work on IOP, CAS, was supported by NSFC and MOST grants. A portion of this research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. J.H. and M.H. thank the FWO for support for the electron microscopy studies through grant G035619N. We thank beamline BL14B1 (Shanghai Synchrotron Radiation Facility) for providing beam time and help during the experiments. ; |
Approved |
Most recent IF: 15; 2020 IF: 13.858 |
|
Call Number |
UA @ admin @ c:irua:170294 |
Serial |
6646 |
Permanent link to this record |
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Author |
Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A. |
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Title |
Single femtosecond laser pulse excitation of individual cobalt nanoparticles |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
102 |
Issue |
20 |
Pages |
205418 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000589602000005 |
Publication Date |
2020-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
|
Call Number |
EMAT @ emat @c:irua:174273 |
Serial |
6669 |
Permanent link to this record |
|
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|
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Author |
Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. |
|
Title |
Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
Volume |
540 |
Issue |
1 |
Pages |
148289 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000599883200005 |
Publication Date |
2020-11-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.387 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 3.387 |
|
Call Number |
UA @ admin @ c:irua:174956 |
Serial |
6688 |
Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
Title |
Magnetic properties and critical behavior of magnetically intercalated WSe₂ : a theoretical study |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
|
Volume |
8 |
Issue |
2 |
Pages |
025009 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000601127600001 |
Publication Date |
2020-12-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This material is based upon work supported by the National Science Foundation under Grant No. 1802166. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. This work was supported by IMEC's Industrial Affiliation Program. Peter D Reyntjens acknowledges support by the Eugene McDermott Fellowship program, under Grant Number 201806. ; |
Approved |
Most recent IF: 6.937 |
|
Call Number |
UA @ admin @ c:irua:174951 |
Serial |
6692 |
Permanent link to this record |
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Author |
Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M. |
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Title |
Optoelectronic properties of confined water in angstrom-scale slits |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
102 |
Issue |
23 |
Pages |
235406 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000595856100004 |
Publication Date |
2020-12-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
|
|
Notes |
; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
|
Call Number |
UA @ admin @ c:irua:175051 |
Serial |
6695 |
Permanent link to this record |
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Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
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Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
Volume |
33 |
Issue |
14 |
Pages |
145803 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000626453600001 |
Publication Date |
2021-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: 2.649 |
|
Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
Permanent link to this record |
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Author |
Pramanik, G.; Kvakova, K.; Thottappali, M.A.; Rais, D.; Pfleger, J.; Greben, M.; El-Zoka, A.; Bals, S.; Dracinsky, M.; Valenta, J.; Cigler, P. |
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Title |
Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
Volume |
12 |
Issue |
23 |
Pages |
10462-10467 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Fluorophores functionalized with heavy elements show enhanced intersystem crossing due to increased spin-orbit coupling, which in turn shortens the fluorescence decay lifetime (tau(PL)). This phenomenon is known as the heavy-atom effect (HAE). Here, we report the observation of increased tau(PL) upon functionalisation of near-infrared photoluminescent gold nanoclusters with iodine. The heavy atom-mediated increase in tau(PL) is in striking contrast with the HAE and referred to as inverse HAE. Femtosecond and nanosecond transient absorption spectroscopy revealed overcompensation of a slight decrease in lifetime of the transition associated with the Au core (ps) by a large increase in the long-lived triplet state lifetime associated with the Au shell, which contributed to the observed inverse HAE. This unique observation of inverse HAE in gold nanoclusters provides the means to enhance the triplet excited state lifetime. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000657052500001 |
Publication Date |
2021-06-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
7.367 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
The authors acknowledge support from GACR project no. 18-12533S. G. P. acknowledges support from EUSMI project no. E180200060; J. P. from the Ministry of Education, Youth and Sports of the Czech Republic – Program INTER-EXCELLENCE (LTAUSA19066). |
Approved |
Most recent IF: 7.367 |
|
Call Number |
UA @ admin @ c:irua:179052 |
Serial |
6843 |
Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
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Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
Volume |
33 |
Issue |
32 |
Pages |
325702 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000666698000001 |
Publication Date |
2021-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 2.649 |
|
Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D. |
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Title |
Effect of mismatched electron-hole effective masses on superfluidity in double layer solid-state systems |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
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Volume |
6 |
Issue |
2 |
Pages |
14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superfluidity has been predicted and now observed in a number of different electron-hole double-layer semiconductor heterostructures. In some of the heterostructures, such as GaAs and Ge-Si electron-hole double quantum wells, there is a strong mismatch between the electron and hole effective masses. We systematically investigate the sensitivity to unequal masses of the superfluid properties and the self-consistent screening of the electron-hole pairing interaction. We find that the superfluid properties are insensitive to mass imbalance in the low density BEC regime of strongly-coupled boson-like electron-hole pairs. At higher densities, in the BEC-BCS crossover regime of fermionic pairs, we find that mass imbalance between electrons and holes weakens the superfluidity and expands the density range for the BEC-BCS crossover regime. This permits screening to kill the superfluid at a lower density than for equal masses. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000665155800001 |
Publication Date |
2021-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
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Approved |
Most recent IF: NA |
|
Call Number |
UA @ admin @ c:irua:179635 |
Serial |
6982 |
Permanent link to this record |
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Author |
Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
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Title |
Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
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Volume |
|
Issue |
|
Pages |
015018 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000722020100001 |
Publication Date |
2021-11-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: 6.937 |
|
Call Number |
UA @ admin @ c:irua:183053 |
Serial |
7036 |
Permanent link to this record |
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Author |
Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. |
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Title |
Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
23 |
Issue |
17 |
Pages |
10218-10224 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000641719700001 |
Publication Date |
2021-04-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 4.123 |
|
Call Number |
UA @ admin @ c:irua:178252 |
Serial |
7043 |
Permanent link to this record |
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Author |
Rogolino, A.; Claes, N.; Cizaurre, J.; Marauri, A.; Jumbo-Nogales, A.; Lawera, Z.; Kruse, J.; Sanroman-Iglesias, M.; Zarketa, I.; Calvo, U.; Jimenez-Izal, E.; Rakovich, Y.P.; Bals, S.; Matxain, J.M.; Grzelczak, M. |
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Title |
Metal-polymer heterojunction in colloidal-phase plasmonic catalysis |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
|
Volume |
13 |
Issue |
10 |
Pages |
2264-2272 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
Abstract |
Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work describes the use of a water-soluble conjugated polymer comprising a thiophene moiety as a surface ligand for gold nanoparticles to create a hybrid system that, under the action of visible light, drives the conversion of the biorelevant NAD+ to its highly energetic reduced form NADH. A combination of advanced microscopy techniques and numerical simulations revealed that the robust metal-polymer heterojunction, rich in sulfonate functional groups, directs the interaction of electron-donor molecules with the plasmonic photocatalyst. The tight binding of polymer to the gold surface precludes the need for conventional transition-metal surface cocatalysts, which were previously shown to be essential for photocatalytic NAD(+) reduction but are known to hinder the optical properties of plasmonic nanocrystals. Moreover, computational studies indicated that the coating polymer fosters a closer interaction between the sacrificial electron-donor triethanolamine and the nanoparticles, thus enhancing the reactivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000776518000001 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.7 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
This work was supported by grant PID2019-111772RB-I00 funded by MCIN/AEI/10.13039/501100011033 and grant IT 1254-19 funded by Basque Government. The authors acknowledge the financial support of the European Commission (EUSMI, Grant 731019). S.B. is grateful to the European Research Council (ERC-CoG-2019 815128). The authors acknowledge the contributions by Dr. Adrian Pedrazo Tardajos related to sample support and electron microscopy experiments.; realnano;sygmaSB |
Approved |
Most recent IF: 5.7 |
|
Call Number |
UA @ admin @ c:irua:188008 |
Serial |
7062 |
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Author |
Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H. |
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Title |
Effect of halogenation on the electronic transport properties of aromatic and alkanethiolate molecules |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
144 |
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Pages |
115428-6 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Quantum transport calculations are conducted using nonequilibrium Green's functional formalism to study the effect of halogenation on the electronic transport properties of aromatic S-(C6H5)(2)X and alkanethiolate S-(CH2)(11)X molecules (with X = H, F, Cl, Br, or I) sandwiched between gold electrodes. In terms of conductance, both molecules show the same dependence on the halogen terminal groups despite their different electronic nature. For example, fluorination results in a reduction of the current by almost an order of magnitude, whereas iodine substitution leads to larger current as compared to the reference system (i.e. hydrogen termination). Regarding the asymmetry in the current-voltage characteristics, halogenation reduces the rectification level for the aromatic molecule with the smallest asymmetry for iodine termination. However, in the case of alkanethiolate molecule, halogen substitution increases the current rectification except for fluorination. A physical explanation of these results is obtained from the analysis of the behavior of the density of states, transmission spectra and transmission eigenstates. These findings are of practical importance in exploring the potential of halogenation for creating functional molecular self-assemblies on metallic substrates. |
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Wos |
000857051700007 |
Publication Date |
2022-07-20 |
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ISSN |
1386-9477 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.3 |
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Call Number |
UA @ admin @ c:irua:191500 |
Serial |
7148 |
Permanent link to this record |