Records |
Author |
Van Velthoven, N.; Henrion, M.; Dallenes, J.; Krajnc, A.; Bugaev, A.L.; Liu, P.; Bals, S.; Soldatov, A.; Mali, G.; De Vos, D.E. |
Title |
S,O-functionalized metal-organic frameworks as heterogeneous single-site catalysts for the oxidative alkenylation of arenes via C- H activation |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
Volume |
10 |
Issue |
9 |
Pages |
5077-5085 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Heterogeneous single-site catalysts can combine the R precise active site design of organometallic complexes with the efficient recovery of solid catalysts. Based on recent progress on homogeneous thioether ligands for Pd-catalyzed C-H activation reactions, we here develop a scalable metal-organic framework-based heterogeneous single-site catalyst containing S,O-moieties that increase the catalytic activity of Pd(II) for the oxidative alkenylation of arenes. The structure of the Pd@MOF-808-L1 catalyst was characterized in detail via solid-state nuclear magnetic resonance spectroscopy, N-2 physisorption, and high-angle annular dark field scanning transmission electron microscopy, and the structure of the isolated palladium active sites could be identified by X-ray absorption spectroscopy. A turnover frequency (TOF) of 8.4 h(-1) was reached after 1 h of reaction time, which was 3 times higher than the TOF of standard Pd(OAc)(2), ranking Pd@MOF-808-L1 among the most active heterogeneous catalysts ever reported for the nondirected oxidative alkenylation of arenes. Finally, we showed that the single-site catalyst promotes the oxidative alkenylation of a broad range of electron-rich arenes, and the applicability of this heterogeneous system was demonstrated by the gram-scale synthesis of industrially relevant products. |
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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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Language |
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Wos |
000530090800026 |
Publication Date |
2020-04-06 |
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 |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.9 |
Times cited |
37 |
Open Access |
OpenAccess |
Notes |
; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no [720996]. N.V.V. and D.E.D.V. thank the FWO for funding (1S32917N and G0F2320N). D.E.D.V. is grateful for KU Leuven's support in the frame of the CASAS Metusalem project and a C3 type project. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding no. P1-0021 and project no. N1-0079). A.L.B and A.V.S. acknowledge Russian Science Foundation grant no. 20-43-01015 for financial support. We thank Alexander Trigub and Alexey Veligzhanin for their support during the beamtime at Kurchatov Institute. We are indebted to Elizaveta Kamyshova and Anna Pnevskaya for their valuable help during EXAFS measurements. P.L. and S.B. thank European Research Council for the ERC Consolidator Grant 815128, REALNANO. Kassem Amro and Guillaume Gracy from Sikemia are gratefully acknowledged for providing ; sygma |
Approved |
Most recent IF: 12.9; 2020 IF: 10.614 |
Call Number |
UA @ admin @ c:irua:169530 |
Serial |
6598 |
Permanent link to this record |
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Author |
Bencs, L.; Horemans, B.; Buczyńska, A.J.; Deutsch, F.; Degraeuwe, B.; Van Poppel, M.; Van Grieken, R. |
Title |
Seasonality of ship emission related atmospheric pollution over coastal and open waters of the North Sea |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Atmospheric Environment: X |
Abbreviated Journal |
|
Volume |
7 |
Issue |
|
Pages |
100077-11 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The seasonal changes of a large set of atmospheric pollutants (i.e., gases, water-soluble aerosols, metallic/elemental components and black carbon (BC) content) have been studied over the southern bight of the North Sea (the Belgian Continental Shelf) and the English Channel during several marine sampling campaigns, carried out in 2010-2011. A coastal research station at De Haan, Belgium was concurrently used as a background air monitoring site. Size-segregated aerosols (PM1, PM2.5-1, PM10-2.5) were analyzed for particulate mass, elemental content and water-soluble (ionic) compounds, while the equivalent BC content in PM10 was monitored with an Aethalometer. The results clearly demonstrated that the aerosols originating from ship exhaust emissions contributed mostly to fine fraction (PM1), and to a lesser extent to medium-sized fraction (PM2.5-1), whereas components of sea spray and of mineral/soil origin were dominating in the medium-size and coarse aerosol fractions. Looking at seasonal differences, more ship emission related components occurred in the fine and medium-sized PM during winter. Mineral aerosol components were more apparent in coarse PM and especially during the cold season, increased levels were noted. Similarly, higher concentrations of marine fine PM were found during winter, likely due to more extensive ship emissions and/or calm weather conditions. Gaseous pollutants (e.g., HNO2, HNO3, HCl, SO2, NH3) originating from exhaust fumes of ocean-going ships mostly reached the maximum levels in the cold season as well, thus supporting the more intense formation of secondary aerosols. The seasonal trends of total (inorganic) ionic species sampled on the open sea and at the coastal station were usually similar to those of the corresponding PM masses, peaking in the cold season. Sea salt bound fine sulfate and nitrate peaked in spring or the cold season for marine areas, whereas for the coastal site they clearly reached the maximum in the cold season. Ammonium-bound nitrates and sulfates in each PM fraction reached their peak air levels in the cold season over marine sites. Similar seasonal trends could be observed for the coastal station. The general tendency of aerosol distribution over the study areas was independent of the sampling site: the higher the aerosol mass on the open sea with ship traffic, the higher the suspended particulate mass sampled at the coast. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000571429900007 |
Publication Date |
2020-05-14 |
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 |
2590-1621 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
; The participating researchers of this study gratefully acknowledge the funding from the Belgian Science Policy Office (BELSPO) under the SHIPFLUX project (assignation No.: SD/NS/07A). The researchers thank Jan Van Loock (UA), Andr.e Cattrijsse (VLIZ) and Frank Broucke (VLIZ) for their help with the logistics, sampling and organization of the field/marine studies and Francisco (Tjess) Hernandez (VLIZ) for his help in getting access to the weather data. The participants also want to express their sincere thanks to the crew of R/V Belgica for their help and cooperation in the marine expeditions. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:171924 |
Serial |
6599 |
Permanent link to this record |
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Author |
Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M. |
Title |
Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
13 |
Pages |
134102-134109 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity. |
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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 |
000524531900001 |
Publication Date |
2020-04-09 |
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 |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
39 |
Open Access |
|
Notes |
; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168554 |
Serial |
6602 |
Permanent link to this record |
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Author |
Zhang, L.; Zhang, Y.-Y.; Zha, G.-Q.; Milošević, M.V.; Zhou, S.-P. |
Title |
Skyrmionic chains and lattices in s plus id superconductors |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
6 |
Pages |
064501 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report characteristic vortex configurations in s + id superconductors with time-reversal symmetry breaking, exposed to magnetic field. A vortex in the s + id state tends to have an opposite phase winding between s- and d-wave condensates. We find that this peculiar feature together with the competition between s- and d-wave symmetry results in three distinct classes of vortical configurations. When either s or d condensate absolutely dominates, vortices form a conventional lattice. However, when one condensate is relatively dominant, vortices organize in chains that exhibit skyrmionic character, separating the chiral components of the s +/- id order parameter into domains within and outside the chain. Such skyrmionic chains are found stable even at high magnetic field. When s and d condensates have comparable strength, vortices split cores in two chiral components to form full-fledged skyrmions, i.e., coreless topological structures with an integer topological charge, organized in a lattice. We provide characteristic magnetic field distributions of all states, enabling their identification in, e.g., scanning Hall probe and scanning SQUID experiments. These unique vortex states are relevant for high-T-c cuprate and iron-based superconductors, where the relative strength of competing pairing symmetries is expected to be tuned by temperature and/or doping level, and can help distinguish s + is and s + id superconducting phases. |
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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 |
000510745600005 |
Publication Date |
2020-02-03 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
7 |
Open Access |
|
Notes |
; The authors acknowledge useful discussions with Yong-Ping Zhang. This research was supported by the National Natural Science Foundation of China under Grants No. 61571277 and No. 61771298. L.-F.Z. and M.V.M. acknowledge support from Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:166507 |
Serial |
6605 |
Permanent link to this record |
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Author |
Vohra, A.; Makkonen, I.; Pourtois, G.; Slotte, J.; Porret, C.; Rosseel, E.; Khanam, A.; Tirrito, M.; Douhard, B.; Loo, R.; Vandervorst, W. |
Title |
Source/drain materials for Ge nMOS devices: phosphorus activation in epitaxial Si, Ge, Ge1-xSnx and SiyGe1-x-ySnx |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Ecs Journal Of Solid State Science And Technology |
Abbreviated Journal |
Ecs J Solid State Sc |
Volume |
9 |
Issue |
4 |
Pages |
044010-44012 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This paper benchmarks various epitaxial growth schemes based on n-type group-IV materials as viable source/drain candidates for Ge nMOS devices. Si:P grown at low temperature on Ge, gives an active carrier concentration as high as 3.5 x 10(20) cm(-3) and a contact resistivity down to 7.5 x 10(-9) Omega.cm(2). However, Si:P growth is highly defective due to large lattice mismatch between Si and Ge. Within the material stacks assessed, one option for Ge nMOS source/drain stressors would be to stack Si:P, deposited at contact level, on top of a selectively grown n-SiyGe1-x-ySnx at source/drain level, in line with the concept of Si passivation of n-Ge surfaces to achieve low contact resistivities as reported in literature (Martens et al. 2011 Appl. Phys. Lett., 98, 013 504). The saturation in active carrier concentration with increasing P (or As)-doping is the major bottleneck in achieving low contact resistivities for as-grown Ge or SiyGe1-x-ySnx. We focus on understanding various dopant deactivation mechanisms in P-doped Ge and Ge1-xSnx alloys. First principles simulation results suggest that P deactivation in Ge and Ge1-xSnx can be explained both by P-clustering and donor-vacancy complexes. Positron annihilation spectroscopy analysis, suggests that dopant deactivation in P-doped Ge and Ge1-xSnx is primarily due to the formation of P-n-V and SnmPn-V clusters. (C) 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. |
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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 |
000531473500002 |
Publication Date |
2020-04-27 |
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 |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.2 |
Times cited |
|
Open Access |
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Notes |
; The imec core CMOS program members, European Commission, the TAKEMI5 ECSEL project, local authorities and the imec pilot line are acknowledged for their support. Air Liquide Advanced Materials is acknowledged for providing advanced precursor gases. A. V. acknowledges his long stay abroad grant and a grant for participation in congress abroad from the Research Foundation-Flanders (Application No. V410518N and K159219N). I. M. acknowledges financial support from Academy of Finland (Project Nos. 285 809, 293 932 and 319 178). CSC-IT Center for Science, Finland is acknowledged for providing the computational resources. ; |
Approved |
Most recent IF: 2.2; 2020 IF: 1.787 |
Call Number |
UA @ admin @ c:irua:169502 |
Serial |
6607 |
Permanent link to this record |
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Author |
Lu, Y.; Liu, X.-L.; He, L.; Zhang, Y.-X.; Hu, Z.-Y.; Tian, G.; Cheng, X.; Wu, S.-M.; Li, Y.-Z.; Yang, X.-H.; Wang, L.-Y.; Liu, J.-W.; Janiak, C.; Chang, G.-G.; Li, W.-H.; Van Tendeloo, G.; Yang, X.-Y.; Su, B.-L. |
Title |
Spatial heterojunction in nanostructured TiO₂ and its cascade effect for efficient photocatalysis |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
Volume |
20 |
Issue |
5 |
Pages |
3122-3129 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
A highly efficient photoenergy conversion is strongly dependent on the cumulative cascade efficiency of the photogenerated carriers. Spatial heterojunctions are critical to directed charge transfer and, thus, attractive but still a challenge. Here, a spatially ternary titanium-defected TiO2@carbon quantum dots@reduced graphene oxide (denoted as V-Ti@CQDs@rGO) in one system is shown to demonstrate a cascade effect of charges and significant performances regarding the photocurrent, the apparent quantum yield, and photocatalysis such as H-2 production from water splitting and CO2 reduction. A key aspect in the construction is the technologically irrational junction of Ti-vacancies and nanocarbons for the spatially inside-out heterojunction. The new “spatial heterojunctions” concept, characteristics, mechanism, and extension are proposed at an atomic- nanoscale to clarify the generation of rational heterojunctions as well as the cascade electron transfer. |
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 |
000535255300024 |
Publication Date |
2020-04-28 |
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 |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.8 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
; This work was supported by the joint National Natural Science Foundation of China-Deutsche Forschungsgemeinschaft (NSFC-DFG) project (NSFC grant 51861135313, DFG JA466/39-1), Fundamental Research Funds for the Central Universities (19lgpy113, 19lgzd16), Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52) and Jilin Province Science and Technology Development Plan (20180101208JC). ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
Call Number |
UA @ admin @ c:irua:170263 |
Serial |
6608 |
Permanent link to this record |
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Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Van Duppen, B. |
Title |
Spin polarization in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
Year |
2020 |
Publication |
International Journal Of Modern Physics C |
Abbreviated Journal |
Int J Mod Phys C |
Volume |
31 |
Issue |
10 |
Pages |
2050143 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
When monolayer (ML) MoS2 is placed on a substrate, the proximity-induced interactions such as the Rashba spin-orbit coupling (RSOC) and exchange interaction (EI) can be introduced. Thus, the electronic system can behave like a spintronic device. In this study, we present a theoretical study on how the presence of the RSCO and EI can lead to the band splitting, the lifting of the valley degeneracy and to the spin polarization in n- and p-type ML MoS2. We find that the maxima of the in-plane spin orientation in the conduction and valence bands in ML MoS2 depend on the Rashba parameter and the effective Zeeman field factor. At a fixed Rashba parameter, the minima of the split conduction band and the maxima of the split valence band along with the spin polarization in ML MoS2 can be tuned effectively by varying the effective Zeeman field factor. On the basis that the EI can be induced by placing the ML MoS2 on a ferromagnetic substrate or by magnetic doping in ML MoS2, we predict that the interesting spintronic effects can be observed in n- and p-type ML MoS2. This work can be helpful to gain an in-depth understanding of the basic physical properties of ML MoS2 for application in advanced electronic and optoelectronic devices. |
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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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Language |
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Wos |
000583803200009 |
Publication Date |
2020-06-09 |
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 |
0129-1831 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
1.9 |
Times cited |
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Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 1.9; 2020 IF: 1.171 |
Call Number |
UA @ admin @ c:irua:173635 |
Serial |
6609 |
Permanent link to this record |
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Author |
Menezes, R.M.; de Souza Silva, C.C.; Milošević, M.V. |
Title |
Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
21 |
Pages |
214429-9 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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 |
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 |
Call Number |
UA @ admin @ c:irua:170176 |
Serial |
6610 |
Permanent link to this record |
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Author |
Yasui, Y.; Lahabi, K.; Fernández Becerra, V.; Fermin, R.; Anwar, M.S.; Yonezawa, S.; Terashima, T.; Milošević, M.V.; Aarts, J.; Maeno, Y. |
Title |
Spontaneous emergence of Josephson junctions in homogeneous rings of single-crystal Sr₂RuO₄ |
Type |
A1 Journal article |
Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
1 |
Pages |
21-28 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The chiral p-wave order parameter in Sr2RuO4 would make it a special case amongst the unconventional superconductors. A consequence of this symmetry is the possible existence of superconducting domains of opposite chirality. At the boundary of such domains, the locally suppressed condensate can produce an intrinsic Josephson junction. Here, we provide evidence of such junctions using mesoscopic rings, structured from Sr2RuO4 single crystals. Our order parameter simulations predict such rings to host stable domain walls across their arms. This is verified with transport experiments on loops, with a sharp transition at 1.5 K, which show distinct critical current oscillations with periodicity corresponding to the flux quantum. In contrast, loops with broadened transitions at around 3 K are void of such junctions and show standard Little-Parks oscillations. Our analysis demonstrates the junctions are of intrinsic origin and makes a compelling case for the existence of superconducting domains. |
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 |
000525721000001 |
Publication Date |
2020-04-09 |
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 |
2397-4648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
10 |
Open Access |
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Notes |
; The authors would like to thank S. Goswami, A. Singh, M. Kupryianov, S. Bakurskiy, J. Jobst, T. Nakamura, K. Adachi, Y. Liu, and Y. Asano for valuable discussions and comments, and F. Hubler, Y. Nakamura, and Y. Yamaoka for their technical contribution. This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas “Topological Materials Science” (KAKENHI Grant Nos. JP15H05852, JP15K21717, JP15H05851), JSPS-EPSRC Core-to-Core program (A. Advanced Research Network), JSPS research fellow (KAKENHI Grant No. JP16J10404), Grant-in-Aid JSPS KAKENHI JP26287078 and JP17H04848, and the Netherlands Organisation for Scientific Research (NWO/OCW), as part of the Frontiers of Nanoscience program. V.F.B. acknowledges support from the Foundation for Polish Science through the IRA Programme co-financed by EU within SG OP. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:168553 |
Serial |
6613 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Peeters, F.M. |
Title |
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
15 |
Pages |
155205-155208 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient. |
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 |
000528507900003 |
Publication Date |
2020-04-24 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
66 |
Open Access |
|
Notes |
; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:169566 |
Serial |
6614 |
Permanent link to this record |
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|
|
Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
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 |
000531819100001 |
Publication Date |
2020-04-29 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.4 |
Times cited |
14 |
Open Access |
|
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 Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
Permanent link to this record |
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|
|
Author |
Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
32 |
Issue |
35 |
Pages |
355504-355508 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
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 |
000539375800001 |
Publication Date |
2020-04-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
45 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). In addition, this work was supported by the Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
Permanent link to this record |
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|
|
Author |
Chen, B.; Gauquelin, N.; Jannis, D.; Cunha, D.M.; Halisdemir, U.; Piamonteze, C.; Lee, J.H.; Belhadi, J.; Eltes, F.; Abel, S.; Jovanovic, Z.; Spreitzer, M.; Fompeyrine, J.; Verbeeck, J.; Bibes, M.; Huijben, M.; Rijnders, G.; Koster, G. |
Title |
Strain-engineered metal-to-insulator transition and orbital polarization in nickelate superlattices integrated on silicon |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Advanced Materials |
Abbreviated Journal |
Adv Mater |
Volume |
|
Issue |
|
Pages |
2004995 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Epitaxial growth of SrTiO3 (STO) on silicon greatly accelerates the monolithic integration of multifunctional oxides into the mainstream semiconductor electronics. However, oxide superlattices (SLs), the birthplace of many exciting discoveries, remain largely unexplored on silicon. In this work, LaNiO3/LaFeO3 SLs are synthesized on STO-buffered silicon (Si/STO) and STO single-crystal substrates, and their electronic properties are compared using dc transport and X-ray absorption spectroscopy. Both sets of SLs show a similar thickness-driven metal-to-insulator transition, albeit with resistivity and transition temperature modified by the different amounts of strain. In particular, the large tensile strain promotes a pronounced Ni 3dx2-y2 orbital polarization for the SL grown on Si/STO, comparable to that reported for LaNiO3 SL epitaxially strained to DyScO3 substrate. Those results illustrate the ability to integrate oxide SLs on silicon with structure and property approaching their counterparts grown on STO single crystal, and also open up new prospects of strain engineering in functional oxides based on the Si platform. |
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 |
|
Wos |
000588146500001 |
Publication Date |
2020-11-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0935-9648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
29.4 |
Times cited |
18 |
Open Access |
OpenAccess |
Notes |
; This work is supported by the international M-ERA.NET project SIOX (project 4288) and H2020 project ULPEC (project 732642). M.S. acknowledges funding from Slovenian Research Agency (Grants No. J2-9237 and No. P2-0091). This work received support from the ERC CoG MINT (#615759) and from a PHC Van Gogh grant. M.B. thanks the French Academy of Science and the Royal Netherlands Academy of Arts and Sciences for supporting his stays in the Netherlands. This project has received funding as a transnational access project from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. N.G. and J.V. acknowledge GOA project “Solarpaint” of the University of Antwerp. ; esteem3TA; esteem3reported |
Approved |
Most recent IF: 29.4; 2020 IF: 19.791 |
Call Number |
UA @ admin @ c:irua:173516 |
Serial |
6617 |
Permanent link to this record |
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|
|
Author |
Hendrickx, M. |
Title |
Study of the effect of cation substitution on the local structure and the properties of perovskites and Li-ion battery cathode materials |
Type |
Doctoral thesis |
Year |
2020 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
208 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
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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 |
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Publication Date |
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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 |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:173128 |
Serial |
6618 |
Permanent link to this record |
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|
Author |
Dong, H.M.; Tao, Z.H.; Li, L.L.; Huang, F.; Xu, W.; Peeters, F.M. |
Title |
Substrate dependent terahertz response of monolayer WS₂ |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
116 |
Issue |
20 |
Pages |
1-4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate experimentally the terahertz (THz) optoelectronic properties of monolayer (ML) tungsten disulfide (WS2) placed on different substrates using THz time-domain spectroscopy (TDS). We find that the THz optical response of n-type ML WS2 depends sensitively on the choice of the substrate. This dependence is found to be a consequence of substrate induced charge transfer, extra scattering centers, and electronic localization. Through fitting the experimental results with the Drude-Smith formula, we can determine the key sample parameters (e.g., the electronic relaxation time, electron density, and electronic localization factor) of ML WS2 on different substrates. The temperature dependence of these parameters is examined. Our results show that the THz TDS technique is an efficient non-contact method that can be utilized to characterize and investigate the optoelectronic properties of nano-devices based on ML WS2. |
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 |
000536282300001 |
Publication Date |
2020-05-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
17 |
Open Access |
|
Notes |
; This work was supported by the Fundamental Research Funds for the Central Universities (Grant No. 2018GF09) and by the National Natural Science foundation of China (Nos. U1930116 and 11574319). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:170255 |
Serial |
6620 |
Permanent link to this record |
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|
Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Liu, J.; Van Duppen, B.; Peeters, F.M. |
Title |
Terahertz optical Hall effect in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
24 |
Pages |
245412-12 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of proximity-induced interactions such as Rashba spin-orbit coupling (SOC) and exchange interaction on the electronic and optical properties of n-type monolayer (ML) MoS2 is investigated. We predict and demonstrate that the Rashba SOC can induce an in-plane spin splitting with terahertz (THz) energy, while the exchange interaction lifts the energy degeneracy in different valleys. Thus, spin polarization can be achieved in an n-type ML MoS2 and valley Hall or optical Hall effect can be observed using linearly polarized THz radiation. In such a case, the transverse optical conductivity sigma(xy) (omega) results from spin-flip transition within spin-split conduction bands and from the fact that contributions from electrons with different spin orientations in different valleys can no longer be canceled out. Interestingly, we find that for fixed effective Zeeman field (or exchange interaction) the lowest spin-split conduction band in ML MoS2 can be tuned from one in the K valley to another one in the K' valley by varying the Rashba parameter lambda(R). Therefore, by changing lambda(R) we can turn the sign of the spin polarization and Im sigma(xy) (omega) from positive to negative. Moreover, we find that the dominant contribution of the selection rules to sigma(xx)(omega) is from electrons in the K valley and to sigma(xy) (omega) is from electrons in the K' valley. These important and interesting theoretical findings can be helpful to experimental observation of the optical Hall effect in valleytronic systems using linearly polarized THz radiation fields. |
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 |
000538715500011 |
Publication Date |
2020-06-09 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. U1930116, No. U1832153, and No. 11574319) and the Center of Science and Technology of Hefei Academy of Science (Grant No. 2016FXZY002). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:170206 |
Serial |
6622 |
Permanent link to this record |
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Author |
Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J. |
Title |
The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
116 |
Issue |
19 |
Pages |
192404-192405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing. |
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 |
000533500900001 |
Publication Date |
2020-05-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
18 |
Open Access |
|
Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:169496 |
Serial |
6623 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
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 |
000561344000009 |
Publication Date |
2020-08-17 |
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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
Permanent link to this record |
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Author |
Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M. |
Title |
The role of temperature and drive current in skyrmion dynamics |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Nature Electronics |
Abbreviated Journal |
|
Volume |
3 |
Issue |
1 |
Pages |
30-36 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications. |
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 |
000510860800012 |
Publication Date |
2020-01-24 |
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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
11 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:167863 |
Serial |
6625 |
Permanent link to this record |
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Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Pakarinen, J.; Verwerft, M.; Yang, Y.; Hofer, C.; Schnitzer, R.; Lamm, S.; Felfer, P.; Schryvers, D. |
Title |
The role of Ti and TiC nanoprecipitates in radiation resistant austenitic steel: A nanoscale study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Acta Materialia |
Abbreviated Journal |
Acta Mater |
Volume |
197 |
Issue |
|
Pages |
184-197 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
This work encompasses an in-depth transmission electron microscopy and atom probe tomography study of Ti-stabilized austenitic steel irradiated with Fe-ions. The focus is on radiation induced segregation and precipitation, and in particular on how Ti and TiC affect these processes. A 15-15Ti steel (grade: DIN 1.4970) in two thermo-mechanical states (cold-worked and aged) was irradiated at different temperatures up to a dose of 40 dpa. At low irradiation temperatures, the cold-worked and aged materials evolved to a similar microstructure dominated by small Si and Ni clusters, corresponding to segregation to small point defect clusters. TiC precipitates, initially present in the aged material, were found to be unstable under these irradiation conditions. Elevated irradiation temperatures resulted in the nucleation of nanometer sized Cr enriched TiC precipitates surrounded by Si and Ni enriched shells. In addition, nanometer sized Ti- and Mn-enriched G-phase (M6Ni16Si7) precipitates formed, often attached to TiC precipitates. Post irradiation, larger number densities of TiC were observed in the cold-worked material compared to the aged material. This was correlated with a lower volume fraction of G-phase. The findings suggest that at elevated irradiation temperatures, the precipitate-matrix interface is an important point defect sink and contributes to the improved radiation resistance of this material. The study is a first of its kind on stabilized steel and demonstrates the significance of the small Ti addition to the evolution of the microstructure under irradiation. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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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 |
000564767000001 |
Publication Date |
2020-07-10 |
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 |
1359-6454 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.4 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
; This work was supported by ENGIE [contract number 2015-AC-007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program at SCK-CEN, Belgium. Funding of the Austrian BMK (846933) in the framework of the program “Production of the future” and the “BMK Professorship for Industry” is gratefully acknowledged. We want to thank the staffat MIBL for assisting with the ion irradiations as well as the staffat CAES for assisting with FIB work and conducting APT measurements. ; |
Approved |
Most recent IF: 9.4; 2020 IF: 5.301 |
Call Number |
UA @ admin @ c:irua:171956 |
Serial |
6626 |
Permanent link to this record |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
6 |
Pages |
060503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
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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 |
000562320700001 |
Publication Date |
2020-08-25 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
254 |
Issue |
|
Pages |
107379-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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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 |
000541251200030 |
Publication Date |
2020-05-18 |
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 |
|
ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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. |
Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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 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 |
Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
Permanent link to this record |
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Author |
Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A. |
Title |
Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
Volume |
5 |
Issue |
1 |
Pages |
22-12 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K. |
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 |
000523711200017 |
Publication Date |
2020-03-23 |
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 |
|
ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
13 |
Open Access |
|
Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:168658 |
Serial |
6636 |
Permanent link to this record |
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Author |
Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. |
Title |
Transposing testing from lab to on-site environment : a case of cocaine powder sampling |
Type |
P3 Proceeding |
Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
Abstract |
This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing. |
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Corporate Author |
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Place of Publication |
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Wos |
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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 |
|
ISBN |
978-94-6384-131-3 |
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:169896 |
Serial |
6637 |
Permanent link to this record |
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Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
12 |
Pages |
124303 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Wos |
000576393200002 |
Publication Date |
2020-09-28 |
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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M. |
Title |
Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
8 |
Pages |
085417-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)]. |
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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 |
000515659700007 |
Publication Date |
2020-02-26 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:167760 |
Serial |
6640 |
Permanent link to this record |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
Volume |
13 |
Issue |
6 |
Pages |
064046-64049 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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Place of Publication |
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Wos |
000540915800003 |
Publication Date |
2020-06-19 |
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 |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
|
Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M.; Peeters, F.M. |
Title |
Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
16 |
Pages |
165407-165408 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain. |
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Place of Publication |
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Wos |
000523630200012 |
Publication Date |
2020-04-06 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
27 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168560 |
Serial |
6643 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
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Corporate Author |
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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 |
000565206400027 |
Publication Date |
2020-09-02 |
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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
Permanent link to this record |