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Author |
Van Alphen, S.; Jardali, F.; Creel, J.; Trenchev, G.; Snyders, R.; Bogaerts, A. |
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Title |
Sustainable gas conversion by gliding arc plasmas: a new modelling approach for reactor design improvement |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Sustainable energy & fuels |
Abbreviated Journal |
Sustainable Energy Fuels |
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Volume |
5 |
Issue |
6 |
Pages |
1786-1800 |
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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 |
Research in plasma reactor designs is developing rapidly as plasma technology is gaining increasing interest for sustainable gas conversion applications, like the conversion of greenhouse gases into value-added chemicals and renewable fuels, and fixation of N<sub>2</sub>from air into precursors of mineral fertilizer. As plasma is generated by electric power and can easily be switched on/off, these applications allows for efficient conversion and energy storage of intermittent renewable electricity. In this paper, we present a new comprehensive modelling approach for the design and development of gliding arc plasma reactors, which reveals the fluid dynamics, the arc behaviour and the plasma chemistry by solving a unique combination of five complementary models. This results in a complete description of the plasma process, which allows one to efficiently evaluate the performance of a reactor and indicate possible design improvements before actually building it. We demonstrate the capabilities of this method for an experimentally validated study of plasma-based NO<sub>x</sub>formation in a rotating gliding arc reactor, which is gaining increasing interest as a flexible, electricity-driven alternative for the Haber–Bosch process. The model demonstrates the importance of the vortex flow and the presence of a recirculation zone in the reactor, as well as the formation of hot spots in the plasma near the cathode pin and the anode wall that are responsible for most of the NO<sub>x</sub>formation. The model also reveals the underlying plasma chemistry and the vibrational non-equilibrium that exists due to the fast cooling during each arc rotation. Good agreement with experimental measurements on the studied reactor design proves the predictive capabilities of our modelling approach. |
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Wos |
000631643300013 |
Publication Date |
2021-02-22 |
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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 |
2398-4902 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, GoF9618n ; Vlaamse regering, HBC.2019.0107 ; European Research Council, 810182 ; This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 810182 – SCOPE ERC Synergy project), the 1798 | Sustainable Energy Fuels, 2021, 5, 1786–1800 |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:177540 |
Serial |
6745 |
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Permanent link to this record |
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Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Thermodynamic equilibrium theory revealing increased hysteresis in ferroelectric field-effect transistors with free charge accumulation |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Communications Physics |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
86 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
At the core of the theoretical framework of the ferroelectric field-effect transistor (FeFET) is the thermodynamic principle that one can determine the equilibrium behavior of ferroelectric (FERRO) systems using the appropriate thermodynamic potential. In literature, it is often implicitly assumed, without formal justification, that the Gibbs free energy is the appropriate potential and that the impact of free charge accumulation can be neglected. In this Article, we first formally demonstrate that the Grand Potential is the appropriate thermodynamic potential to analyze the equilibrium behavior of perfectly coherent and uniform FERRO-systems. We demonstrate that the Grand Potential only reduces to the Gibbs free energy for perfectly non-conductive FERRO-systems. Consequently, the Grand Potential is always required for free charge-conducting FERRO-systems. We demonstrate that free charge accumulation at the FERRO interface increases the hysteretic device characteristics. Lastly, a theoretical best-case upper limit for the interface defect density D-FI is identified. The ferroelectric field-effect transistor, which has attracted much attention for application as both a highly energy-efficient logic device and a non-volatile memory device, has often been studied within the framework of equilibrium thermodynamics. Here, the authors theoretically demonstrate the importance of utilizing the correct thermodynamic potential and investigate the impact of free charge accumulation on the equilibrium performance of ferroelectric-based systems. |
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Wos |
000645913400001 |
Publication Date |
2021-04-30 |
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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 |
2399-3650 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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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:179005 |
Serial |
7031 |
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Permanent link to this record |
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Author |
Gupta, A.; Baron, G.V.; Perreault, P.; Lenaerts, S.; Ciocarlan, R.-G.; Cool, P.; Mileo, P.G.M.; Rogge, S.; Van Speybroeck, V.; Watson, G.; Van Der Voort, P.; Houlleberghs, M.; Breynaert, E.; Martens, J.; Denayer, J.F.M. |
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Title |
Hydrogen clathrates : next generation hydrogen storage materials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
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Volume |
41 |
Issue |
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Pages |
69-107 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward. |
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Wos |
000685118300009 |
Publication Date |
2021-06-08 |
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Edition |
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ISSN |
2405-8297 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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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:178744 |
Serial |
8045 |
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Permanent link to this record |
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Author |
Barbiellini, B.; Kuriplach, J.; Saniz, R. |
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Title |
Study of rechargeable batteries using advanced spectroscopic and computational techniques |
Type |
Editorial |
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Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
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Volume |
6 |
Issue |
3 |
Pages |
26 |
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Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
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Abstract |
Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and time scales, interconnected in a complex manner. As a consequence, and in spite of several decades of research, a proper understanding of the ageing process has remained somewhat elusive. In recent years, however, combinations of advanced spectroscopy techniques and first-principles simulations have been applied with success to tackle this problem. In this Special Issue, we are pleased to present a selection of articles that, by precisely applying these methods, unravel key aspects of the reduction-oxidation reaction and intercalation processes. Furthermore, the approaches presented provide improvements to standard diagnostic and characterisation techniques, enabling the detection of possible Li-ion flow bottlenecks causing the degradation of capacity and cyclability. |
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Wos |
000699368400001 |
Publication Date |
2021-07-26 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:181630 |
Serial |
6890 |
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Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D. |
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Title |
Effect of mismatched electron-hole effective masses on superfluidity in double layer solid-state systems |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
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Volume |
6 |
Issue |
2 |
Pages |
14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superfluidity has been predicted and now observed in a number of different electron-hole double-layer semiconductor heterostructures. In some of the heterostructures, such as GaAs and Ge-Si electron-hole double quantum wells, there is a strong mismatch between the electron and hole effective masses. We systematically investigate the sensitivity to unequal masses of the superfluid properties and the self-consistent screening of the electron-hole pairing interaction. We find that the superfluid properties are insensitive to mass imbalance in the low density BEC regime of strongly-coupled boson-like electron-hole pairs. At higher densities, in the BEC-BCS crossover regime of fermionic pairs, we find that mass imbalance between electrons and holes weakens the superfluidity and expands the density range for the BEC-BCS crossover regime. This permits screening to kill the superfluid at a lower density than for equal masses. |
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Wos |
000665155800001 |
Publication Date |
2021-04-07 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:179635 |
Serial |
6982 |
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Permanent link to this record |
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Author |
Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. |
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Title |
Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
27 |
Issue |
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Pages |
101534 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer. |
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Wos |
000711791100002 |
Publication Date |
2021-10-19 |
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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 |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
Not_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:184138 |
Serial |
6979 |
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Permanent link to this record |
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Author |
Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. |
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Title |
Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
12 |
Pages |
125418 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials. |
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Wos |
000646179300003 |
Publication Date |
2021-03-17 |
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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 |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:177506 |
Serial |
6756 |
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Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014432 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
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Wos |
000609012000002 |
Publication Date |
2021-01-20 |
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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 |
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 |
3.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
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Permanent link to this record |
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Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
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Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014106 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
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Place of Publication |
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Wos |
000606969400002 |
Publication Date |
2021-01-13 |
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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 |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
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Permanent link to this record |
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Author |
Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. |
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Title |
Reversible ratchet effects in a narrow superconducting ring |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014502 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices. |
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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 |
000604821500003 |
Publication Date |
2021-01-05 |
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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 |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
|
|
Notes |
; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:174984 |
Serial |
6697 |
|
Permanent link to this record |
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|
|
Author |
Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M. |
|
|
Title |
Confinement and edge effects on atomic collapse in graphene nanoribbons |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
103 |
Issue |
3 |
Pages |
035426 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610779200008 |
Publication Date |
2021-01-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:176585 |
Serial |
6719 |
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Permanent link to this record |
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Author |
Cunha, S.M.; de Costa, D.R.; Pereira Jr, J.M.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M. |
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Title |
Band-gap formation and morphing in alpha-T-3 superlattices |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
104 |
Issue |
11 |
Pages |
115409 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Electrons in alpha-T-3 lattices behave as condensed-matter analogies of integer-spin Dirac fermions. The three atoms making up the unit cell bestow the energy spectrum with an additional energy band that is completely flat, providing unique electronic properties. The interatomic hopping term, alpha, is known to strongly affect the electronic spectrum of the two-dimensional (2D) lattice, allowing it to continuously morph from graphenelike responses to the behavior of fermions in a dice lattice. For pristine lattice structures the energy bands are gapless, but small deviations in the atomic equivalence of the three sublattices will introduce gaps in the spectrum. It is unknown how these affect transport and electronic properties such as the energy spectrum of superlattice minibands. Here we investigate the dependency of these properties on the parameter a accounting for different symmetry-breaking terms, and we show how it affects band-gap formation. Furthermore, we find that superlattices can force band gaps to close and shift in energy. Our results demonstrate that alpha-T-3 superlattices provide a versatile material for 2D band-gap engineering purposes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000696091600003 |
Publication Date |
2021-09-10 |
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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 |
|
Series Issue |
|
Edition |
|
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
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|
Call Number |
UA @ admin @ c:irua:181544 |
Serial |
6972 |
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Permanent link to this record |
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Author |
Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C. |
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Title |
Confined magnetoelastic waves in thin waveguides |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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|
Volume |
103 |
Issue |
5 |
Pages |
054439 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The characteristics of confined magnetoelastic waves in nanoscale ferromagnetic magnetostrictive waveguides have been investigated by a combination of analytical and numerical calculations. The presence of both magnetostriction and inverse magnetostriction leads to the coupling between confined spin waves and elastic Lamb waves. Numerical simulations of the coupled system have been used to extract the dispersion relations of the magnetoelastic waves as well as their mode profiles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000627548800003 |
Publication Date |
2021-02-26 |
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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 |
|
Series Issue |
|
Edition |
|
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
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|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
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Call Number |
UA @ admin @ c:irua:177607 |
Serial |
6976 |
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Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
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Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
23 |
Pages |
235406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000657129800006 |
Publication Date |
2021-06-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
Not_Open_Access |
|
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Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
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Permanent link to this record |
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Author |
Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M. |
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Title |
Hall and bend resistance of a phosphorene Hall bar |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
104 |
Issue |
3 |
Pages |
035401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The dependence of the Hall and bend resistances on a perpendicular magnetic field and on vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Buttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low-energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies where the plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated. |
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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 |
000669002000003 |
Publication Date |
2021-07-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
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|
Call Number |
UA @ admin @ c:irua:179704 |
Serial |
6997 |
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Permanent link to this record |
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Author |
Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E. |
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Title |
Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
19 |
Pages |
195438 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000655902600004 |
Publication Date |
2021-05-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
78 |
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:179050 |
Serial |
7000 |
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Permanent link to this record |
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Author |
Motta, M.; Burger, L.; Jiang, L.; Acosta, J.D.G.; Jelić, Ž.L.; Colauto, F.; Ortiz, W.A.; Johansen, T.H.; Milošević, M.V.; Cirillo, C.; Attanasio, C.; Xue, C.; Silhanek, A., V.; Vanderheyden, B. |
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Title |
Metamorphosis of discontinuity lines and rectification of magnetic flux avalanches in the presence of noncentrosymmetric pinning forces |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
22 |
Pages |
224514 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Considering a noncentrosymmetric pinning texture composed of a square array of triangular holes, the magnetic flux penetration and expulsion are investigated experimentally and theoretically. A direct visualization of the magnetic landscape obtained using a magneto-optical technique on a Nb film is complemented by a multiscale numerical modeling. This combined approach allows the magnetic flux dynamics to be identified from the single flux quantum limit up to the macroscopic electromagnetic response. Within the theoretical framework provided by time-dependent Ginzburg-Landau simulations, an estimation of the in-plane current anisotropy is obtained and its dependence with the radius of the curvature of hole vertices is addressed. These simulations show that current crowding plays an important role in channeling the flux motion, favoring hole-to-hole flux hopping rather than promoting interstitial flux displacement in between the holes. The resulting anisotropy of the critical current density gives rise to a distinct pattern of discontinuity lines for increasing and decreasing applied magnetic fields, in sharp contrast to the invariable patterns reported for centrosymmetric pinning potentials. This observation is partially accounted for by the rectification effect, as demonstrated by finite-element modeling. At low temperatures, where magnetic field penetration is dominated by thermomagnetic instabilities, highly directional magnetic flux avalanches with a fingerlike shape are observed to propagate along the easy axis of the pinning potential. This morphology is reproduced by numerical simulations. Our findings demonstrate that anisotropic pinning landscapes and, in particular, ratchet potentials produce subtle modifications to the critical state field profile that are reflected in the distribution of discontinuity lines. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000687246200001 |
Publication Date |
2021-06-09 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:181714 |
Serial |
7002 |
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Permanent link to this record |
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Author |
Yagmurcukardes, M.; Mogulkoc, Y.; Akgenc, B.; Mogulkoc, A.; Peeters, F.M. |
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Title |
Prediction of monoclinic single-layer Janus Ga₂ Te X (X = S and Se) : strong in-plane anisotropy |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
104 |
Issue |
4 |
Pages |
045425 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000678811100007 |
Publication Date |
2021-07-26 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:180404 |
Serial |
7013 |
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Permanent link to this record |
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Author |
Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N. |
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Title |
Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
103 |
Issue |
24 |
Pages |
245133 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000664450500002 |
Publication Date |
2021-06-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:179664 |
Serial |
7015 |
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Permanent link to this record |
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Author |
van Duijn, F.; Osca, J.; Sorée, B. |
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Title |
Skyrmion elongation, duplication, and rotation by spin-transfer torque under spatially varying spin current |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
104 |
Issue |
9 |
Pages |
094426 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
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Abstract |
The effect of the spatially varying spin current on a skyrmion is numerically investigated. It is shown that an inhomogeneous current density induces an elongation of the skyrmion. This elongation can be controlled using current pulses of different strength and duration. Long current pulses lead to a splitting that forms two replicas of the initial skyrmion while for short pulses the elongated skyrmion relaxes back to its initial circular state through rotation in the MHz-GHz frequency range. The frequency is dependent on the strength of the damping coefficient. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000704236000002 |
Publication Date |
2021-09-21 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:182467 |
Serial |
7018 |
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Permanent link to this record |
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Author |
Man, L.F.; Xu, W.; Xiao, Y.M.; Wen, H.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
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Title |
Terahertz magneto-optical properties of graphene hydrodynamic electron liquid |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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|
Volume |
104 |
Issue |
12 |
Pages |
125420 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The discovery of the hydrodynamic electron liquid (HEL) in graphene [D. Bandurin et al., Science 351, 1055 (2016) and J. Crossno et al., Science 351, 1058 (2016)] has marked the birth of the solid-state HEL which can be probed near room temperature in a table-top setup. Here we examine the terahertz (THz) magneto-optical (MO) properties of a graphene HEL. Considering the case where the magnetic length l(B) = root h/eB is comparable to the mean-free path l(ee) for electron-electron interaction in graphene, the MO conductivities are obtained by taking a momentum balance equation approach on the basis of the Boltzmann equation. We find that when l(B) similar to l(ee), the viscous effect in a HEL can weaken significantly the THz MO effects such as cyclotron resonance and Faraday rotation. The upper hybrid and cyclotron resonance magnetoplasmon modes omega(+/-) are also obtained through the RPA dielectric function. The magnetoplasmons of graphene HEL at large wave-vector regime are affected by the viscous effect, and results in red-shifts of the magnetoplasmon frequencies. We predict that the viscosity in graphene HEL can affect strongly the magneto-optical and magnetoplasmonic properties, which can be verified experimentally. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000704419300004 |
Publication Date |
2021-09-15 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
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|
Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:182518 |
Serial |
7029 |
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Permanent link to this record |
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Author |
Demiroglu, I.; Sevik, C. |
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Title |
Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
103 |
Issue |
8 |
Pages |
085430 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000620346100007 |
Publication Date |
2021-02-22 |
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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 |
3.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176671 |
Serial |
7956 |
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Permanent link to this record |
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Author |
Chaves, A.; Sousa, G.O.; Khaliji, K.; da Costa, D.R.; Farias, G.A.; Low, T. |
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Title |
Signatures of subband excitons in few-layer black phosphorus |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
16 |
Pages |
165428 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recent experimental measurements of light absorption in few-layer black phosphorus (BP) revealed a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic states in few-layer BP within a continuum approach for the in-plane degrees of freedom and a tight-binding approximation that accounts for interlayer couplings. This yields excitonic transitions between different combinations of the subbands created by the coupled BP layers, which leads to a series of high and low oscillator strength excitonic states, consistent with the experimentally observed bright and dark exciton peaks, respectively. The main characteristics of such subband exciton states, as well as the possibility to control their energies and oscillator strengths via applied electric and magnetic fields, are discussed, towards a full understanding of the excitonic spectrum of few-layer BP and its tunability. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000647175200002 |
Publication Date |
2021-04-28 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:178384 |
Serial |
8523 |
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Permanent link to this record |
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Author |
Wang, Q.; Lin, S.; Liu, X.; Xu, W.; Xiao, Y.; Liang, C.; Ding, L.; Peeters, F.M. |
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Title |
Photoluminescence and electronic transition behaviors of single-stranded DNA |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
104 |
Issue |
3 |
Pages |
034412 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Due to the potential application of DNA for biophysics and optoelectronics, the electronic energy states and transitions of this genetic material have attracted a great deal of attention recently. However, the fluorescence and corresponding physical process of DNA under optical excitation with photon energies below ultraviolet are still not fully clear. In this work, we experimentally investigate the photoluminescence (PL) properties of single-stranded DNA (ssDNA) samples under near-ultraviolet (NUV) and visible excitations (270 similar to 440 nm). Based on the dependence of the PL peak wavelength (lem) upon the excitation wavelength (lex), the PL behaviors of ssDNA can be approximately classified into two categories. In the relatively short excitation wavelength regime, lem is nearly constant due to exciton-like transitions associated with delocalized excitonic states and excimer states. In the relatively long excitation wavelength range, a linear relation of lem = Alex + B with A 0 or A < 0 can be observed, which comes from electronic transitions related to coupled vibrational-electronic levels. Moreover, the transition channels in different excitation wavelength regimes and the effects of strand length and base type can be analyzed on the basis of these results. These important findings not only can give a general description of the electronic energy states and transitional behaviors of ssDNA samples under NUV and visible excitations, but also can be the basis for the application of DNA in nanoelectronics and optoelectronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000703562300002 |
Publication Date |
2021-09-20 |
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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 |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.366 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.366 |
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Call Number |
UA @ admin @ c:irua:182517 |
Serial |
7009 |
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Permanent link to this record |
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Author |
Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D. |
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Title |
Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
ACS Omega |
Abbreviated Journal |
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Volume |
6 |
Issue |
14 |
Pages |
9433-9441 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000640649500012 |
Publication Date |
2021-03-30 |
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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 |
2470-1343 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178395 |
Serial |
7017 |
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Permanent link to this record |
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Author |
Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M. |
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Title |
Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
4 |
Pages |
045401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000655931400005 |
Publication Date |
2021-04-01 |
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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 |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
Not_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:179140 |
Serial |
7045 |
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Permanent link to this record |
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Author |
van der Jeught, S.; Muyshondt, P.G.G.; Lobato, I. |
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Title |
Optimized loss function in deep learning profilometry for improved prediction performance |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
JPhys Photonics |
Abbreviated Journal |
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Volume |
3 |
Issue |
2 |
Pages |
024014 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Single-shot structured light profilometry (SLP) aims at reconstructing the 3D height map of an object from a single deformed fringe pattern and has long been the ultimate goal in fringe projection profilometry. Recently, deep learning was introduced into SLP setups to replace the task-specific algorithm of fringe demodulation with a dedicated neural network. Research on deep learning-based profilometry has made considerable progress in a short amount of time due to the rapid development of general neural network strategies and to the transferrable nature of deep learning techniques to a wide array of application fields. The selection of the employed loss function has received very little to no attention in the recently reported deep learning-based SLP setups. In this paper, we demonstrate the significant impact of loss function selection on height map prediction accuracy, we evaluate the performance of a range of commonly used loss functions and we propose a new mixed gradient loss function that yields a higher 3D surface reconstruction accuracy than any previously used loss functions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000641030000001 |
Publication Date |
2021-03-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2515-7647 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178171 |
Serial |
6797 |
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Permanent link to this record |
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Author |
Raymenants, E.; Bultynck, O.; Wan, D.; Devolder, T.; Garello, K.; Souriau, L.; Thiam, A.; Tsvetanova, D.; Canvel, Y.; Nikonov, D.E.; Young, I.A.; Heyns, M.; Sorée, B.; Asselberghs, I.; Radu, I.; Couet, S.; Nguyen, V.D. |
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Title |
Nanoscale domain wall devices with magnetic tunnel junction read and write |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nature Electronics |
Abbreviated Journal |
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Volume |
4 |
Issue |
6 |
Pages |
392-398 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The manipulation of fast domain wall motion in magnetic nanostructures could form the basis of novel magnetic memory and logic devices. However, current approaches for reading and writing domain walls require external magnetic fields, or are based on conventional magnetic tunnel junctions (MTJs) that are not compatible with high-speed domain wall motion. Here we report domain wall devices based on perpendicular MTJs that offer electrical read and write, and fast domain wall motion via spin-orbit torque. The devices have a hybrid free layer design that consists of platinum/cobalt (Pt/Co) or a synthetic antiferromagnet (Pt/Co/Ru/Co) into the free layer of conventional MTJs. We show that our devices can achieve good tunnelling magnetoresistance readout and efficient spin-transfer torque writing that is comparable to current magnetic random-access memory technology, as well as domain wall depinning efficiency that is similar to stand-alone materials. We also show that a domain wall conduit based on a synthetic antiferromagnet offers the potential for reliable domain wall motion and faster write speed compared with a device based on Pt/Co. Domain wall devices based on perpendicular magnetic tunnel junctions with a hybrid free layer design can offer electrical read and write, and fast domain wall motion driven via spin-orbit torque. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000665011500005 |
Publication Date |
2021-06-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2520-1131 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:179673 |
Serial |
7003 |
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Permanent link to this record |
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Author |
Kelly, S.; Bogaerts, A. |
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Title |
Nitrogen fixation in an electrode-free microwave plasma |
Type |
A1 Journal Article |
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Year |
2021 |
Publication |
Joule |
Abbreviated Journal |
Joule |
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Volume |
5 |
Issue |
11 |
Pages |
3006-3030 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma-based gas conversion has great potential for enabling carbon-free fertilizer production powered by renewable electricity. Sustaining an energy-efficient plasma process without eroding the containment vessel is currently a significant challenge, limiting scaling to higher powers and throughputs. Isolation of the plasma from contact with any solid surfaces is an advantage, which both limits energy loss to the walls and prevents material erosion that could lead to disastrous soil contamination. This paper presents highly energy-efficient nitrogen fixation from air into NOx by microwave plasma, with the plasma filament isolated at the center of a quartz tube using a vortex gas flow. NOx production is found to scale very efficiently when increasing both gas flow rate and absorbed power. The lowest energy cost recorded of ~2 MJ/mol, for a total NOx production of ~3.8%, is the lowest reported up to now for atmospheric pressure plasmas. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000723010700018 |
Publication Date |
2021-10-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2542-4351 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
We acknowledge financial support by the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We thank Dr. Waldo Bongers and Dr. Floran Peeters of the DIFFER institute for their help and advice in the initial phase of the project, as well as Mr. Luc van‘t Dack, Dr. Karen Leyssens and Ing. Karel Venken for their technical assistance. We thank Dr. Klaus Werner, executive director of the RF Energy Alliance, for his extensive expertise and helpful discourse regarding solid-state MW technology. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:184250 |
Serial |
6835 |
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Permanent link to this record |
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Author |
Juneja, R.; Thebaud, S.; Pandey, T.; Polanco, C.A.; Moseley, D.H.; Manley, M.E.; Cheng, Y.Q.; Winn, B.; Abernathy, D.L.; Hermann, R.P.; Lindsay, L. |
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Title |
Quasiparticle twist dynamics in non-symmorphic materials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Materials Today Physics |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
100548 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Quasiparticle physics underlies our understanding of the microscopic dynamical behaviors of materials that govern a vast array of properties, including structural stability, excited states and interactions, dynamical structure factors, and electron and phonon conductivities. Thus, understanding band structures and quasiparticle interactions is foundational to the study of condensed matter. Here we advance a 'twist' dynamical description of quasiparticles (including phonons and Bloch electrons) in nonsymmorphic chiral and achiral materials. Such materials often have structural complexity, strong thermal resistance, and efficient thermoelectric performance for waste heat capture and clean refrigeration technologies. The twist dynamics presented here provides a novel perspective of quasiparticle behaviors in such complex materials, in particular highlighting how non-symmorphic symmetries determine band crossings and anti-crossings, topological behaviors, quasiparticle interactions that govern transport, and observables in scattering experiments. We provide specific context via neutron scattering measurements and first-principles calculations of phonons and electrons in chiral tellurium dioxide. Building twist symmetries into the quasiparticle dynamics of non-symmorphic materials offers intuition into quasi particle behaviors, materials properties, and guides improved experimental designs to probe them. More specifically, insights into the phonon and electron quasiparticle physics presented here will enable materials design strategies to control interactions and transport for enhanced thermoelectric and thermal management applications. (C) 2021 Published by Elsevier Ltd. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000708226400009 |
Publication Date |
2021-09-30 |
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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 |
2542-5293 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:184040 |
Serial |
7016 |
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Permanent link to this record |