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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
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Title |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
11 |
Pages |
6418-6433 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. |
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Wos |
000523409400037 |
Publication Date |
2020-02-20 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
17 |
Open Access |
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Notes |
; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:168617 |
Serial |
6504 |
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Author |
Poma, G.; McGrath, T.J.; Christia, C.; Govindan, M.; Covaci, A. |
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Title |
Emerging halogenated flame retardants in the indoor environment |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Comprehensive analytical chemistry |
Abbreviated Journal |
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Volume |
88 |
Issue |
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Pages |
107-140 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT); Toxicological Centre |
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Abstract |
Indoor environments are considered an important contributor to external human exposure to halogenated flame retardants (HFRs) due to the large amounts of chemicals currently incorporated in indoor equipment and the time humans spend every day in indoor environments. In this chapter, the presence and use of novel brominated flame retardants (NBFRs), dechlorane plus (DPs), chlorinated organophosphorus flame retardants (Cl-PFRs) and chlorinated paraffins (CPs) in indoor dust, air and consumer products collected from different indoor microenvironments (homes, public indoor spaces, and vehicles) are discussed. While data on the concentrations of HFRs in indoor dust and air are widely available, figures are still scarce for consumer products, such as textiles and foams, furnishings, flooring, electric and electronic products and building materials. This knowledge gaps still represents the biggest obstacle in linking eventual sources of contamination to the presence and chemical patterns in indoor dust and air. |
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Publication Date |
2019-11-22 |
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ISSN |
978-0-444-64339-1 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168776 |
Serial |
6505 |
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Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
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Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
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Wos |
000535255300114 |
Publication Date |
2020-04-20 |
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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 |
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Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the 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. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
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Author |
Spiller, M.; Muys, M.; Papini, G.; Sakarika, M.; Buyle, M.; Vlaeminck, S.E. |
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Title |
Environmental impact of microbial protein from potato wastewater as feed ingredient : comparative consequential life cycle assessment of three production systems and soybean meal |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Water Research |
Abbreviated Journal |
Water Res |
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Volume |
171 |
Issue |
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Pages |
115406 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
Livestock production is utilizing large amounts of protein-rich feed ingredients such as soybean meal. The proven negative environmental impacts of soybean meal production incentivize the search for alternative protein sources. One promising alternative is Microbial Protein (MP), i.e. dried microbial biomass. To date, only few life cycle assessments (LCAs) for MP have been carried out, none of which has used a consequential modelling approach nor has been investigating the production of MP on food and beverage wastewater. Therefore, the objective of this study is to evaluate the environmental impact of MP production on a food and beverage effluent as a substitute for soybean meal using a consequential modelling approach. Three different types of MP production were analysed, namely consortia containing Aerobic Heterotrophic Bacteria (AHB), Microalgae and AHB (MaB), and Purple Non-Sulfur Bacteria (PNSB). The production of MP was modelled for high-strength potato wastewater (COD = 10 kg/m3) at a flow rate of 1,000 m3/day. LCA results were compared against soybean meal production for the endpoint impact categories human health, ecosystems, and resources. Soybean meal showed up to 52% higher impact on human health and up to 87% higher impact on ecosystems than MP. However, energy-related aspects resulted in an 8–88% higher resource exploitation for MP. A comparison between the MP production systems showed that MaB performed best when considering ecosystems (between 13 and 14% better) and resource (between 71 and 80% better) impact categories, while AHB and PNSB had lower values for the impact category human health (8–12%). The sensitivity analysis suggests that the conclusions drawn are robust as in the majority of 1,000 Monte Carlo runs the initial results are confirmed. In conclusion, it is suggested that MP is an alternative protein source of comparatively low environmental impact that should play a role in the future protein transition, in particular when further process improvements can be implemented and more renewable or waste energy sources will be used. |
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Wos |
000514748900032 |
Publication Date |
2019-12-18 |
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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 |
0043-1354 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.8 |
Times cited |
10 |
Open Access |
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Notes |
; The authors would like to thank (i) the MIP i-Cleantech Flanders (Milieu innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD; 150360) for financial support, (ii) the Research Foundation Flanders (FWO-Vlaanderen) for supporting Gustavo Papini with a doctoral fellowship (strategic basic research; 1S38917N), (iii) Research Foundation Flanders (FWO-Vlaanderen) for supporting Matthias Buyle with a post-doctoral fellowship (Postdoctoral Fellow junior; 1207520N), and (iv) Bo Weidema, Abbas Alloul, Yixing Sui and Tim Van Winckel for their insightful discussions. ; |
Approved |
Most recent IF: 12.8; 2020 IF: 6.942 |
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Call Number |
UA @ admin @ c:irua:164944 |
Serial |
6509 |
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Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
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Title |
Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
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Volume |
161 |
Issue |
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Pages |
104925-16 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts. |
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Wos |
000569610400032 |
Publication Date |
2020-06-20 |
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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 |
0921-3449 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.2 |
Times cited |
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Open Access |
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Notes |
; The authors would like to acknowledge the support of Prof. David Laner for his valuable inputs, as well as the financial support of Vito (Flemish Institute for Technological Research) and Altstoff Recycling Austria AG (ARA). ; |
Approved |
Most recent IF: 13.2; 2020 IF: 3.313 |
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Call Number |
UA @ admin @ c:irua:171925 |
Serial |
6512 |
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Author |
Mao, J.; Milovanović, S.P.; Andelkovic, M.; Lai, X.; Cao, Y.; Watanabe, K.; Taniguchi, T.; Covaci, L.; Peeters, F.M.; Geim, A.K.; Jiang, Y.; Andrei, E.Y. |
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Title |
Evidence of flat bands and correlated states in buckled graphene superlattices |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature |
Abbreviated Journal |
Nature |
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Volume |
584 |
Issue |
7820 |
Pages |
215-220 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material. |
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Wos |
000559831500012 |
Publication Date |
2020-08-12 |
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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 |
0028-0836 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
64.8 |
Times cited |
109 |
Open Access |
Not_Open_Access |
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Notes |
; ; |
Approved |
Most recent IF: 64.8; 2020 IF: 40.137 |
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Call Number |
UA @ admin @ c:irua:171150 |
Serial |
6513 |
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Author |
Vanderveken, F.; Ahmad, H.; Heyns, M.; Sorée, B.; Adelmann, C.; Ciubotaru, F. |
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Title |
Excitation and propagation of spin waves in non-uniformly magnetized waveguides |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
53 |
Issue |
49 |
Pages |
495006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The characteristics of spin waves in ferromagnetic waveguides with non-uniform magnetization have been investigated for situations where the shape anisotropy field of the waveguide is comparable to the external bias field. Spin-wave generation was realized by the magnetoelastic effect by applying normal and shear strain components, as well as by the Oersted field emitted by an inductive antenna. The magnetoelastic excitation field has a non-uniform profile over the width of the waveguide because of the non-uniform magnetization orientation, whereas the Oersted field remains uniform. Using micromagnetic simulations, we indicate that both types of excitation fields generate quantised width modes with both odd and even mode numbers as well as tilted phase fronts. We demonstrate that these effects originate from the average magnetization orientation with respect to the main axes of the magnetic waveguide. Furthermore, it is indicated that the excitation efficiency of the second-order mode generally surpasses that of the first-order mode due to their symmetry. The relative intensity of the excited modes can be controlled by the strain state as well as by tuning the dimensions of the excitation area. Finally, we demonstrate that the nonreciprocity of spin-wave radiation due to the chirality of an Oersted field generated by an inductive antenna is absent for magnetoelastic spin-wave excitation. |
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Wos |
000575331600001 |
Publication Date |
2020-08-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by imec's industrial affiliate program on beyond-CMOS logic. It has also received funding from the European Union's Horizon 2020 research and innovation program within the FET-OPEN project CHIRON under grant agreement No. 801055. F V acknowledges financial support from the Research Foundation -Flanders (FWO) through grant No. 1S05719N. ; |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:172641 |
Serial |
6515 |
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Author |
Saberi-Pouya, S.; Conti, S.; Perali, A.; Croxall, A.F.; Hamilton, A.R.; Peeters, F.M.; Neilson, D. |
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Title |
Experimental conditions for the observation of electron-hole superfluidity in GaAs heterostructures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
14 |
Pages |
140501-140506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The experimental parameter ranges needed to generate superfluidity in optical and drag experiments in GaAs double quantum wells are determined using a formalism that includes self-consistent screening of the Coulomb pairing interaction in the presence of the superfluid. The very different electron and hole masses in GaAs make this a particularly interesting system for superfluidity with exotic superfluid phases predicted in the BCS-Bose-Einstein condensation crossover regime. We find that the density and temperature ranges for superfluidity cover the range for which optical experiments have observed indications of superfluidity but that existing drag experiments lie outside the superfluid range. We also show that, for samples with low mobility with no macroscopically connected superfluidity, if the superfluidity survives in randomly distributed localized pockets, standard quantum capacitance measurements could detect these pockets. |
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Place of Publication |
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Wos |
000523627600001 |
Publication Date |
2020-04-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
18 |
Open Access |
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Notes |
; We thank K. Das Gupta, F. Dubin, U. Siciliani de Cumis, M. Pini, and J. Waldie for illuminating discus-sions. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:168561 |
Serial |
6517 |
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Author |
Nord, M.; Webster, R.W.H.; Paton, K.A.; McVitie, S.; McGrouther, D.; MacLaren, I.; Paterson, G.W. |
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Title |
Fast pixelated detectors in scanning transmission electron microscopy. Part I: data acquisition, live processing, and storage |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
26 |
Issue |
4 |
Pages |
Pii S1431927620001713-666 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The use of fast pixelated detectors and direct electron detection technology is revolutionizing many aspects of scanning transmission electron microscopy (STEM). The widespread adoption of these new technologies is impeded by the technical challenges associated with them. These include issues related to hardware control, and the acquisition, real-time processing and visualization, and storage of data from such detectors. We discuss these problems and present software solutions for them, with a view to making the benefits of new detectors in the context of STEM more accessible. Throughout, we provide examples of the application of the technologies presented, using data from a Medipix3 direct electron detector. Most of our software are available under an open source licence, permitting transparency of the implemented algorithms, and allowing the community to freely use and further improve upon them. |
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Place of Publication |
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Wos |
000555537900004 |
Publication Date |
2020-07-06 |
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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 |
1431-9276 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.8 |
Times cited |
4 |
Open Access |
OpenAccess |
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| |
Notes |
; The performance of this work was mainly supported by the Engineering and Physical Sciences Research Council (EPSRC) of the UK via the project “Fast Pixel Detectors: a paradigm shift in STEM imaging” (grant no. EP/M009963/1). G.W.P. received additional support from the EPSRC under grant no. EP/M024423/1. M.N. received additional support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no. 838001. The studentship of R.W.H.W. was supported by the EPSRC Doctoral Training Partnership grant no. EP/N509668/1. S.McV. was supported by EPSRC grant no. EP/M024423/1. I.M. was supported by EPSRC grant no. EP/M009963/1. The studentship of K.A.P. was funded entirely by the UK Science and Technology Facilities Council (STFC) Industrial CASE studentship “Next2 TEM Detection” (no. ST/P002471/1) with Quantum Detectors Ltd. as the industrial partner. D.McG. was also supported by EPSRC grant no. EP/M009963/1. As an inventor of intellectual property related to the MERLIN detector hardware, he is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. The development of the integration of TopSpin with the Merlin readout of the Medipix3 camera has been performed with the aid of financial assistance from the EPSRC under grant no. EP/R511705/1 and through direct collaboration between NanoMEGAS and Quantum Detectors Ltd. ; |
Approved |
Most recent IF: 2.8; 2020 IF: 1.891 |
|
| |
Call Number |
UA @ admin @ c:irua:171185 |
Serial |
6518 |
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| Permanent link to this record |
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| |
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Author |
Paterson, G.W.; Webster, R.W.H.; Ross, A.; Paton, K.A.; Macgregor, T.A.; McGrouther, D.; MacLaren, I.; Nord, M. |
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| |
Title |
Fast pixelated detectors in scanning transmission electron microscopy. part II : post-acquisition data processing, visualization, and structural characterization |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
|
| |
Volume |
26 |
Issue |
5 |
Pages |
944-963 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Fast pixelated detectors incorporating direct electron detection (DED) technology are increasingly being regarded as universal detectors for scanning transmission electron microscopy (STEM), capable of imaging under multiple modes of operation. However, several issues remain around the post-acquisition processing and visualization of the often very large multidimensional STEM datasets produced by them. We discuss these issues and present open source software libraries to enable efficient processing and visualization of such datasets. Throughout, we provide examples of the analysis methodologies presented, utilizing data from a 256 x 256 pixel Medipix3 hybrid DED detector, with a particular focus on the STEM characterization of the structural properties of materials. These include the techniques of virtual detector imaging; higher-order Laue zone analysis; nanobeam electron diffraction; and scanning precession electron diffraction. In the latter, we demonstrate a nanoscale lattice parameter mapping with a fractional precision <= 6 x 10(-4) (0.06%). |
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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 |
000576859800011 |
Publication Date |
2020-09-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1431-9276 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.8 |
Times cited |
3 |
Open Access |
OpenAccess |
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| |
Notes |
; G.W.P. and M.N. were the principal authors of the fpd and pixStem libraries reported herein (details of all contributions are documented in the repositories) and have made all of these available under open source licence GPLv3 for the benefit of the community. R.W.H.W., A.R., and K.A.P. have also made contributions to the source codes in these libraries. G.W.P and M.N. have led the data acquisition and analysis, and the drafting of this manuscript. The performance of this work was mainly supported by Engineering and Physical Sciences Research Council (EPSRC) of the UK via the project “Fast Pixel Detectors: a paradigm shift in STEM imaging” (Grant No. EP/M009963/1). G.W.P. received additional support from the EPSRC under Grant No. EP/M024423/1. M.N. received additional support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 838001. R.W.H.W., A.R., K.A.P., T.A.M., D.McG., and I.M. have all contributed either through acquisition and analysis of data or through participation in the revision of the manuscript. The studentships of R.W.H.W. and T.A.M. were supported by the EPSRC Doctoral Training Partnership Grant No. EP/N509668/1. I.M. and D.McG. were supported by EPSRC Grant No. EP/M009963/1. The studentship of K.A.P. was funded entirely by the UK Science and Technology Facilities Council (STFC) Industrial CASE studentship “Next2 TEM Detection” (No. ST/ P002471/1) with Quantum Detectors Ltd. as the industrial partner. As an inventor of intellectual property related to the MERLIN detector hardware, D.McG. is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. We thank Diamond Quantum Detectors Ltd. for Medipix3 detector support; Dr. Bruno Humbel from Okinawa Institute of Science and Technology; and Dr. Caroline Kizilyaprak from the University of Lausanne for providing the liver sample; Dr. Ingrid Hallsteinsen and Prof. Thomas Tybell from the Norwegian University of Science and Technology (NTNU) for providing the La0.7Sr0.3MnO3/LaFeO3/SrTiO3 sample shown in Figure 4; and NanoMEGAS for the loan of the DigiSTAR precession system and TopSpin acquisition software. The development of the integration of TopSpin with the Merlin readout of the Medipix3 camera has been performed with the aid of financial assistance from the EPSRC under Grant No. EP/R511705/1 and through direct collaboration between NanoMEGAS and Quantum Detectors Ltd. ; |
Approved |
Most recent IF: 2.8; 2020 IF: 1.891 |
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| |
Call Number |
UA @ admin @ c:irua:172695 |
Serial |
6519 |
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| Permanent link to this record |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
12 |
Issue |
|
Pages |
17354-17361 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000563481700017 |
Publication Date |
2020-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
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| |
Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
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| Permanent link to this record |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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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 |
000549894000018 |
Publication Date |
2020-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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| |
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Lindeboom, R.E.F.; De Paepe, J.; Vanoppen, M.; Alonso-Fariñas, B.; Coessens, W.; Alloul, A.; Christiaens, M.E.R.; Dotremont, C.; Beckers, H.; Lamaze, B.; Demey, D.; Clauwaert, P.; Verliefde, A.R.D.; Vlaeminck, S.E. |
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Title |
A five-stage treatment train for water recovery from urine and shower water for long-term human Space missions |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Desalination |
Abbreviated Journal |
Desalination |
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| |
Volume |
495 |
Issue |
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Pages |
114634 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Long-term human Space missions will rely on regenerative life support as resupply of water, oxygen and food comes with constraints. The International Space Station (ISS) relies on an evaporation/condensation system to recover 74–85% of the water in urine, yet suffers from repetitive scaling and biofouling while employing hazardous chemicals. In this study, an alternative non-sanitary five-stage treatment train for one “astronaut” was integrated through a sophisticated monitoring and control system. This so-called Water Treatment Unit Breadboard (WTUB) successfully treated urine (1.2-L-d−1) with crystallisation, COD-removal, ammonification, nitrification and electrodialysis, before it was mixed with shower water (3.4-L-d−1). Subsequently, ceramic nanofiltration and single-pass flat-sheet RO were used. A four-months proof-of-concept period yielded: (i) chemical water quality meeting the hygienic standards of the European Space Agency, (ii) a 87-±-5% permeate recovery with an estimated theoretical primary energy requirement of 0.2-kWhp-L−1, (iii) reduced scaling potential without anti-scalant addition and (iv) and a significant biological reduction in biofouling potential resulted in stable but biofouling-limited RO permeability of 0.5 L-m−2-h−1-bar−1. Estimated mass breakeven dates and a comparison with the ISS Water Recovery System for a hypothetical Mars transit mission show that WTUB is a promising biological membrane-based alternative to heat-based systems for manned Space missions. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000582172900007 |
Publication Date |
2020-09-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0011-9164 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.9 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 9.9; 2020 IF: 5.527 |
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Call Number |
UA @ admin @ c:irua:171514 |
Serial |
6523 |
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Author |
Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials Research |
Abbreviated Journal |
J Mater Res |
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Volume |
35 |
Issue |
11 |
Pages |
1397-1406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties. |
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Place of Publication |
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Wos |
000540764300005 |
Publication Date |
2020-04-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0884-2914 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.673 |
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Call Number |
UA @ admin @ c:irua:170185 |
Serial |
6525 |
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Author |
Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W. |
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Title |
Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
11 |
Pages |
6472-6478 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications. |
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Corporate Author |
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Wos |
000526396000067 |
Publication Date |
2020-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:168625 |
Serial |
6528 |
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Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
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Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
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Place of Publication |
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Language |
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Wos |
000546391600032 |
Publication Date |
2020-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
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Author |
Sui, Y.; Jiang, Y.; Moretti, M.; Vlaeminck, S.E. |
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Title |
Harvesting time and biomass composition affect the economics of microalgae production |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
259 |
Issue |
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Pages |
120782-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM) |
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Abstract |
Cost simulations provide a strong tool to render the production of microalgae economically viable. This study evaluated the unexplored effect of harvesting time and the corresponding microalgal biomass composition on the overall production cost, under both continuous light and light/dark regime using techno-economic analysis (TEA). At the same time, the TEA gives evidence that a novel product “proteinaceous salt” from Dunaliella microalgae production is a promising high-value product for commercialization with profitability. The optimum production scenario is to employ natural light/dark regime and harvest microalgal biomass around late exponential phase, obtaining the minimum production cost of 11 €/kg and a profitable minimum selling price (MSP) of 14.4 €/kg for the “proteinaceous salt”. For further optimization of the production, increasing microalgal biomass concentration is the most effective way to reduce the total production cost and increase the profits of microalgae products. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000530695500009 |
Publication Date |
2020-02-29 |
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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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the China Scholarship Council (File No. 201507650015) and the MIP i-Cleantech Flanders (Milieu-innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD). ; |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
UA @ admin @ c:irua:166802 |
Serial |
6531 |
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Author |
Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V. |
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Title |
Hematite at its thinnest limit |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
7 |
Issue |
2 |
Pages |
025029 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted. |
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Wos |
000537341000002 |
Publication Date |
2020-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
12 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 5.5; 2020 IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:170301 |
Serial |
6533 |
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Author |
Yan, X.F.; Chen, Q.; Li, L.L.; Guo, H.Z.; Peng, J.Z.; Peeters, F.M. |
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Title |
High performance piezotronic spin transistors using molybdenum disulfide nanoribbon |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Energy |
Abbreviated Journal |
Nano Energy |
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| |
Volume |
75 |
Issue |
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Pages |
104953 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) materials are promising candidates for atomic-scale piezotronics and piezophototronics. Quantum edge states show fascinating fundamental physics such as nontrivial topological behavior and hold promising practical applications for low-power electronic devices. Here, using the tight-binding approach and quantum transport simulations, we investigate the piezotronic effect on the spin polarization of edge states in a zigzag-terminated monolayer MoS2 nanoribbon. We find that the strain-induced piezoelectric potential induces a phase transition of edge states from metal to semiconductor. However, in the presence of exchange field, edge states become semi-metallic with significant spin splitting and polarization that can be tuned by external strain. We show that quantum transport conductance exhibits a 100% spin polarization over a wide range of strain magnitudes. This effect is used in a propose prototype of piezotronic spin transistor. Our results provide a fundamental understanding of the piezotronic effect on edge states in zigzag monolayer MoS2 nanoribbons and are relevant for designing high-performance piezotronic spin devices. |
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Place of Publication |
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Wos |
000560729200011 |
Publication Date |
2020-05-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2211-2855 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.6 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2078), Scientific Research Fund of Hunan Provincial Education Department (19A106), and the Funeral Service Foundation (FWO-VI). ; |
Approved |
Most recent IF: 17.6; 2020 IF: 12.343 |
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Call Number |
UA @ admin @ c:irua:171123 |
Serial |
6535 |
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Author |
Choisez, L.; Ding, L.; Marteleur, M.; Idrissi, H.; Pardoen, T.; Jacques, P.J. |
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Title |
High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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Volume |
11 |
Issue |
1 |
Pages |
2110 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band. |
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Place of Publication |
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Wos |
000558816700010 |
Publication Date |
2020-04-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; The Fonds National de Recherche Scientifique FNRS is gratefully acknowledged for the grant no. T.0127.19, the research grant of L.C. and the research mandate of H.I. The authors are thankful to J. Adrien and E. Maire for their help with the X-ray tomography analysis, to J.D. Embury for the fruitful discussions and to F. Prima for provisioning the material. ; |
Approved |
Most recent IF: 16.6; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171318 |
Serial |
6536 |
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Author |
De Jong, M. |
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Title |
A highly accurate portable electrochemical sensor for cocaine : from methodology to testing in the field |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
263 p. |
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Keywords |
Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170912 |
Serial |
6538 |
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Author |
Erfurt, D.; Koida, T.; Heinemann, M.D.; Li, C.; Bertram, T.; Nishinaga, J.; Szyszka, B.; Shibata, H.; Klenk, R.; Schlatmann, R. |
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Title |
Impact of rough substrates on hydrogen-doped indium oxides for the application in CIGS devices |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Solar Energy Materials And Solar Cells |
Abbreviated Journal |
Sol Energ Mat Sol C |
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Volume |
206 |
Issue |
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Pages |
110300 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Indium oxide based transparent conductive oxides (TCOs) are promising contact layers in solar cells due to their outstanding electrical and optical properties. However, when applied in Cu(In,Ga)Se-2 or Si-hetero-junction solar cells the specific roughness of the material beneath can affect the growth and the properties of the TCO. We investigated the electrical properties of hydrogen doped and hydrogen-tungsten co-doped indium oxides grown on rough Cu(In,Ga)Se-2 samples as well as on textured and planar glass. At sharp ridges and V-shaped valleys crack-shaped voids form inside the indium oxide films, which limit the effective electron mobility of the In2O3:H and In2O3:H,W thin films. This was found for films deposited by magnetron sputtering and reactive plasma deposition at several deposition parameters, before as well as after annealing and solid phase crystallization. This suggests universal behavior that will have a wide impact on solar cell devices. |
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Place of Publication |
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Wos |
000519653800038 |
Publication Date |
2019-11-29 |
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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 |
0927-0248 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.9 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by the German Federal Ministry for Economic Affairs and Energy under contract number 0325762G (TCO4CIGS). The authors thank M. Hartig, K. Mayer-Stillrich, I. Dorbandt, B. Bunn, M. Kirsch for technical support. C. Li is grateful for financial support from Max Planck Society, Germany and technical support from the MPI FKF StEM group members. ; |
Approved |
Most recent IF: 6.9; 2020 IF: 4.784 |
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Call Number |
UA @ admin @ c:irua:168668 |
Serial |
6544 |
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Author |
Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J. |
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Title |
Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
5 |
Pages |
055001 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity. |
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Place of Publication |
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Wos |
000588209300001 |
Publication Date |
2020-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:173679 |
Serial |
6545 |
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Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
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Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
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Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
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Place of Publication |
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Wos |
000569375400061 |
Publication Date |
2020-08-10 |
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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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.7 |
Times cited |
35 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
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Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
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Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
505 |
Issue |
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Pages |
144218-7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
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Place of Publication |
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Wos |
000510846500026 |
Publication Date |
2019-11-02 |
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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 |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.7 |
Times cited |
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Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
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Author |
Nguyen, H.T.T.; Obeid, M.M.; Bafekry, A.; Idrees, M.; Vu, T.V.; Phuc, H., V; Hieu, N.N.; Le Hoa, T.; Amin, B.; Nguyen, C., V |
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Title |
Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
7 |
Pages |
075414-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga2SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga2SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the F point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga2SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga2SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances. |
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Wos |
000557294500006 |
Publication Date |
2020-08-07 |
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Series Editor |
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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 |
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Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
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Notes |
; This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2019.05. The authors declare that there are no conflicts of interest regarding the publication of this paper. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171163 |
Serial |
6549 |
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Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
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Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
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Wos |
000559913300001 |
Publication Date |
2020-08-27 |
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
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Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
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Author |
Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R. |
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Title |
Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films |
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A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
507 |
Issue |
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Pages |
145043 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains. |
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000520021200053 |
Publication Date |
2019-12-13 |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:168603 |
Serial |
6552 |
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Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
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Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
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A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
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Wos |
000553911800053 |
Publication Date |
2020-07-24 |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
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Author |
Joao, S.M.; Andelkovic, M.; Covaci, L.; Rappoport, T.G.; Lopes, J.M.V.P.; Ferreira, A. |
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Title |
KITE : high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures |
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A1 Journal article |
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Year |
2020 |
Publication |
Royal Society Open Science |
Abbreviated Journal |
Roy Soc Open Sci |
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Volume |
7 |
Issue |
2 |
Pages |
191809-191832 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. |
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000518020200001 |
Publication Date |
2020-02-26 |
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ISSN |
2054-5703 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.5 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
; T.G.R. and A.F. acknowledge support from the Newton Fund and the Royal Society through the Newton Advanced Fellowship scheme (ref. no. NA150043). M.A. and L.C. acknowledge support from the Trans2DTMD FlagEra project and the VSC (Flemish Supercomputer Center). A.F. acknowledges support from the Royal Society through a University Research Fellowship (ref. nos. UF130385 and URF-R-191021) and an Enhancement Award (ref. no. RGF-EA-180276). T.G.R. acknowledges the support from the Brazilian agencies CNPq and FAPERJ and COMPETE2020, PORTUGAL2020, FEDER and the Portuguese Foundation for Science and Technology (FCT) through project POCI-01-0145-FEDER-028114. S.M.J. is supported by Fundacao para a Ciencia e Tecnologia (FCT) under the grant no. PD/BD/142798/ 2018. S.M.J. and J.M.V.P.L. acknowledge financial support from the FCT, COMPETE 2020 programme in FEDER component (European Union), through projects POCI-01-0145-FEDER028887 and UID/FIS/04650/2013. S.M.J. and J.M.V.P.L. further acknowledge financial support from FCT through national funds, co-financed by COMPETE-FEDER (grant no. M-ERANET2/0002/2016 -UltraGraf) under the Partnership Agreement PT2020. ; |
Approved |
Most recent IF: 3.5; 2020 IF: 2.243 |
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Call Number |
UA @ admin @ c:irua:167751 |
Serial |
6556 |
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