Records |
Author |
Shanenko, A.A.; Aguiar, J.A.; Vagov, A.; Croitoru, M.D.; Milošević, M.V. |
Title |
Atomically flat superconducting nanofilms: multiband properties and mean-field theory |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
Volume |
28 |
Issue |
28 |
Pages |
054001 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent progress in materials synthesis enabled fabrication of superconducting atomically flat single-crystalline metallic nanofilms with thicknesses down to a few monolayers. Interest in such nano-thin systems is attracted by the dimensional 3D-2D crossover in their coherent properties which occurs with decreasing the film thickness. The first fundamental aspect of this crossover is dictated by the Mermin-Wagner-Hohenberg theorem and concerns frustration of the long-range order due to superconductive fluctuations and the possibility to track its impact with an unprecedented level of control. The second important aspect is related to the Fabri-Perot modes of the electronic motion strongly bound in the direction perpendicular to the nanofilm. The formation of such modes results in a pronounced multiband structure that changes with the nanofilm thickness and affects both the mean-field behavior and superconductive fluctuations. Though the subject is very rich in physics, it is scarcely investigated to date. The main obstacle is that there are no manageable models to study a complex magnetic response in this case. Full microscopic consideration is rather time consuming, if practicable at all, while the standard Ginzburg-Landau theory is not applicable. In the present work we review the main achievements in the subject to date, and construct and justify an efficient multiband mean-field formalism which allows for numerical and even analytical treatment of nano-thin superconductors in applied magnetic fields. |
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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 |
000353015700005 |
Publication Date |
2015-03-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.878 |
Times cited |
23 |
Open Access |
|
Notes |
This work was supported by the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). AAS acknowledges fruitful discussions with A Perali and D Neilson during his stay in the University of Camerino and is thankful for partial support of his visit by the University of Camerino under the project FAR 'Control and enhancement of superconductivity by engineering materials at the nanoscale'. MDC acknowledges the support from the Back to Belgium Grant of the federal Science Policy (BELSPO). |
Approved |
Most recent IF: 2.878; 2015 IF: 2.325 |
Call Number |
c:irua:132501 |
Serial |
3944 |
Permanent link to this record |
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Author |
Zha, G.-Q.; Covaci, L.; Zhou, S.-P.; Peeters, F.M. |
Title |
Proximity-induced pseudogap in mesoscopic superconductor/normal-metal bilayers |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
82 |
Issue |
14 |
Pages |
140502-140502,4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent scanning tunneling microscopy (STM) measurements of the proximity effect in Au/La2−xSrxCuO4 and La1.55Sr0.45CuO4/La2−xSrxCuO4 bilayers showed a proximity-induced pseudogap [O. Yuli, I. Asulin, Y. Kalcheim, G. Koren, and O. Millo, Phys. Rev. Lett. 103, 197003 (2009)]. We describe the proximity effect in mesoscopic superconductor/normal-metal bilayers by using the Bogoliubov-de Gennes equations for a tight-binding Hamiltonian with competing antiferromagnetic and d-wave superconductivity orders. The temperature-dependent local density of states is calculated as a function of the distance from the interface. Bound state due to both d-wave and spin-density wave gaps are formed in the normal metal for energies less than the respective gaps. If there is a mismatch between the Fermi velocities in the two layers we observe that these states will shift in energy when spin-density wave order is present, thus inducing a minigap at finite energy. We conclude that the STM measurement in the proximity structures is able to distinguish between the two scenarios proposed for the pseudogap (competing or precursor to superconductivity). |
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 |
000282507200002 |
Publication Date |
2010-10-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), by Belgian Science Policy (IAP), by National Natural Science Foundation of China under Grants No. 10904089 and No. 60971053, by the Research Fund of Higher Education of China under Grant No. 20093108120005, by Shanghai Leading Academic Discipline project under Grant No. S30105, by Science and Technology Committee of Shanghai Municipal under Grant No. 09JC1406000, by Shanghai Municipal Education Committee under Grants No. shu-08053 and No. 10zz63, and by Innovation Funds of Shanghai University. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
Call Number |
UA @ lucian @ c:irua:85028 |
Serial |
2735 |
Permanent link to this record |
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Author |
Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E. |
Title |
New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
791 |
Issue |
791 |
Pages |
012021 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites. |
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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 |
000400610500021 |
Publication Date |
2017-02-22 |
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 |
1742-6588 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. |
Approved |
Most recent IF: NA |
Call Number |
CMT @ cmt @ c:irua:140850 |
Serial |
4426 |
Permanent link to this record |
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Author |
Shanenko, A.A.; Croitoru, M.D.; Peeters, F.M. |
Title |
Superconductivity in the quantum-size regime |
Type |
P1 Proceeding |
Year |
2008 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
79-103 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent technological advances resulted in high-quality superconducting metallic nanofilms and nanowires. The physical properties of such nanostructures are governed by the size-quantization of the transverse electron spectrum. This has a substantial impact on the basic superconducting characteristics, e.g., the order parameter, the critical temperature and the critical magnetic field. In the present paper we give an overview of our theoretical results on this subject. Based on a numerical self-consistent solution of the Bogoliubov-de Gennes equations, we investigate how the superconducting properties are modified in the quantum-size regime. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
S.l. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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 |
978-1-4020-9144-5 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:75944 |
Serial |
3374 |
Permanent link to this record |
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Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
Title |
Inelastic electron-vortex-beam scattering |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
Volume |
91 |
Issue |
91 |
Pages |
032703 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent theoretical and experimental developments in the field of electron-vortex-beam physics have raised questions about what exactly this novelty in the field of electron microscopy (and other fields, such as particle physics) really provides. An important part of the answer to these questions lies in scattering theory. The present investigation explores various aspects of inelastic quantum scattering theory for cylindrically symmetric beams with orbital angular momentum. The model system of Coulomb scattering on a hydrogen atom provides the setting to address various open questions: How is momentum transferred? Do vortex beams selectively excite atoms, and how can one employ vortex beams to detect magnetic transitions? The analytical approach presented here provides answers to these questions. OAM transfer is possible, but not through selective excitation; rather, by pre- and postselection one can filter out the relevant contributions to a specific signal. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000351035000004 |
Publication Date |
2015-03-16 |
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 |
1050-2947;1094-1622; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.925 |
Times cited |
31 |
Open Access |
|
Notes |
Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 2.925; 2015 IF: 2.808 |
Call Number |
c:irua:123925 c:irua:123925UA @ admin @ c:irua:123925 |
Serial |
1607 |
Permanent link to this record |
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Author |
Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. |
Title |
2D ferromagnetism at finite temperatures under quantum scrutiny |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
117 |
Issue |
5 |
Pages |
052401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials. |
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 |
000559330100001 |
Publication Date |
2020-08-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:171176 |
Serial |
6445 |
Permanent link to this record |
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Author |
Shanenko, A.A.; Orlova, N.V.; Vagov, A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M. |
Title |
Nanofilms as quantum-engineered multiband superconductors : the Ginzburg-Landau theory |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
Volume |
102 |
Issue |
2 |
Pages |
27003-27006 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently fabricated single-crystalline atomically flat metallic nanofilms are in fact quantum-engineered multiband superconductors. Here the multiband structure is dictated by the nanofilm thickness through the size quantization of the electron motion perpendicular to the nanofilm. This opens the unique possibility to explore superconductivity in well-controlled multi-band systems. However, a serious obstacle is the absence of a convenient and manageable theoretical tool to access new physical phenomena in such quasi-two-dimensional systems, including interplay of quantum confinement and fluctuations. Here we cover this gap and construct the appropriate multiband Ginzburg-Landau functional for nano-thin superconductors. Copyright (C) EPLA, 2013 |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Paris |
Editor |
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Language |
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Wos |
000319617700019 |
Publication Date |
2013-05-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.957 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.957; 2013 IF: 2.269 |
Call Number |
UA @ lucian @ c:irua:109859 |
Serial |
2257 |
Permanent link to this record |
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Author |
Abdullah, H.M.; Zarenia, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. |
Title |
Gate tunable layer selectivity of transport in bilayer graphene nanostructures |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
Volume |
113 |
Issue |
113 |
Pages |
17006 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently it was found that bilayer graphene may exhibit regions with and without van der Waals coupling between the two layers. We show that such structures can exhibit a strong layer selectivity when current flows through the coupled region and that this selectivity can be tuned by means of electrostatic gating. Analysing how this effect depends on the type of bilayer stacking, the potential on the gates and the smoothness of the boundary between the coupled and decoupled regions, we show that nearly perfect layer selectivity is achievable in these systems. This effect can be further used to realise a tunable layer switch. |
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 |
000371479500024 |
Publication Date |
2016-01-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0295-5075 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.957 |
Times cited |
15 |
Open Access |
|
Notes |
HMA and HB acknowledge the support of the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of King Fahd University of Petroleum and Minerals under physics research group projects RG1306-1 and RG01306-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a PhD grant (BVD) and a post-doctoral fellowship (MZ). |
Approved |
Most recent IF: 1.957 |
Call Number |
c:irua:131909 c:irua:131909 |
Serial |
4037 |
Permanent link to this record |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
Title |
A first-principles study of stable few-layer penta-silicene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
18 |
Issue |
18 |
Pages |
18486-18492 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000379486200077 |
Publication Date |
2016-06-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
42 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
Permanent link to this record |
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Author |
Zarenia, M.; Neilson, D.; Peeters, F.M. |
Title |
Inhomogeneous phases in coupled electron-hole bilayer graphene sheets : charge density waves and coupled wigner crystals |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
7 |
Issue |
|
Pages |
11510 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently proposed accurate correlation energies are used to determine the phase diagram of strongly coupled electron-hole graphene bilayers. The control parameters of the phase diagram are the charge carrier density and the insulating barrier thickness separating the bilayers. In addition to the electron-hole superfluid phase we find two new inhomogeneous ground states, a one dimensional charge density wave phase and a coupled electron-hole Wigner crystal. The elementary crystal structure of bilayer graphene plays no role in generating these new quantum phases, which are completely determined by the electrons and holes interacting through the Coulomb interaction. The experimental parameters for the new phases lie within attainable ranges and therefore coupled electron-hole bilayer graphene presents itself as an experimental system where novel emergent many-body phases can be realized. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000410739000008 |
Publication Date |
2017-09-11 |
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 |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
13 |
Open Access |
|
Notes |
; We thank Alex Hamilton, Bart Partoens, and Andrea Perali for useful discussions. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; |
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ lucian @ c:irua:145620 |
Serial |
4742 |
Permanent link to this record |
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Author |
Khazaei, M.; Wang, V.; Sevik, C.; Ranjbar, A.; Arai, M.; Yunoki, S. |
Title |
Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
Volume |
2 |
Issue |
7 |
Pages |
074002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, a group of MAX phases, (Mo2/3Y1/3)(2)AlC, (Mo2/3Sc1/3)(2)AlC, (W2/3Sc1/3)(2)AlC,(W2/3Y1/3)(2)AlC, and (V-2/3 Zr-1/3)(2)AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon 0 termination, (Mo2/3Y1/3)(2)C, (Mo2/3Sc1/3)(2)C, (W2/3Y1/3)(2)C, and (W2/3Sc1/3)(2)C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45 x 10(-)(10) C/m. |
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 |
000438354500001 |
Publication Date |
2018-07-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:193791 |
Serial |
7876 |
Permanent link to this record |
|
|
|
Author |
Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M. |
Title |
Modeling symmetric and defect-free carbon schwarzites into various zeolite templates |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
Volume |
215 |
Issue |
|
Pages |
118385-118389 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001078649800001 |
Publication Date |
2023-09-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
10.9 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:200314 |
Serial |
9057 |
Permanent link to this record |
|
|
|
Author |
Vandenberghe, W.; Sorée, B.; Magnus, W.; Groeseneken, G. |
Title |
Zener tunneling in semiconductors under nonuniform electric fields |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
107 |
Issue |
5 |
Pages |
054520,1-054520,7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, a renewed interest in Zener tunneling has arisen because of its increasing impact on semiconductor device performance at nanometer dimensions. In this paper we evaluate the tunnel probability under the action of a nonuniform electric field using a two-band model and arrive at significant deviations from the commonly used Kanes model, valid for weak uniform fields only. A threshold on the junction bias where Kanes model for Zener tunneling breaks down is determined. Comparison with Kanes model particularly shows that our calculation yields a higher tunnel probability for intermediate electric fields and a lower tunnel probability for high electric fields. When performing a current calculation comparing to the WKB approximation for the case of an abrupt p-n junction significant differences concerning the shape of the I-V curve are demonstrated. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000275657500136 |
Publication Date |
2010-03-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
22 |
Open Access |
|
Notes |
; William Vandenberghe gratefully acknowledges the support of a Ph. D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). These authors acknowledge the support from IMEC's Industrial Affiliation Program and the authors would like to thank Anne Verhulst for useful comments. ; |
Approved |
Most recent IF: 2.068; 2010 IF: 2.079 |
Call Number |
UA @ lucian @ c:irua:82450 |
Serial |
3929 |
Permanent link to this record |
|
|
|
Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
Title |
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
129 |
Issue |
15 |
Pages |
155103 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000640620400003 |
Publication Date |
2021-04-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:178233 |
Serial |
6981 |
Permanent link to this record |
|
|
|
Author |
Gurel, T.; Altunay, Y.A.; Bulut, P.; Yildirim, S.; Sevik, C. |
Title |
Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn₂Te₄ |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
106 |
Issue |
19 |
Pages |
195204-195210 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000918954800001 |
Publication Date |
2022-11-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:194384 |
Serial |
7290 |
Permanent link to this record |
|
|
|
Author |
Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M. |
Title |
Electric-and magnetic-field dependence of the electronic and optical properties of phosphorene quantum dots |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
Volume |
28 |
Issue |
8 |
Pages |
085702 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, black phosphorus quantum dots were fabricated experimentally. Motivated by these experiments, we theoretically investigate the electronic and optical properties of rectangular phosphorene quantum dots (RPQDs) in the presence of an in-plane electric field and a perpendicular magnetic field. The energy spectra and wave functions of RPQDs are obtained numerically using the tight-binding approach. We find edge states within the band gap of the RPQD which are well separated from the bulk states. In an undoped RPQD and for in-plane polarized light, due to the presence of well-defined edge states, we find three types of optical transitions which are between the bulk states, between the edge and bulk states, and between the edge states. The electric and magnetic fields influence the bulk-to-bulk, edge-to-bulk, and edge-to- edge transitions differently due to the different responses of bulk and edge states to these fields. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000403100700001 |
Publication Date |
2017-01-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.44 |
Times cited |
32 |
Open Access |
|
Notes |
; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant Nos. 11304316 and 11574319), and by the Chinese Academy of Sciences (CAS). ; |
Approved |
Most recent IF: 3.44 |
Call Number |
UA @ lucian @ c:irua:144325 |
Serial |
4648 |
Permanent link to this record |
|
|
|
Author |
Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. |
Title |
Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Applied physics letters |
Abbreviated Journal |
|
Volume |
123 |
Issue |
3 |
Pages |
033102-33106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001033604700003 |
Publication Date |
2023-07-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4; 2023 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:198382 |
Serial |
8823 |
Permanent link to this record |
|
|
|
Author |
Horzum, S.; Çakir, D.; Suh, J.; Tongay, S.; Huang, Y.-S.; Ho, C.-H.; Wu, J.; Sahin, H.; Peeters, F.M. |
Title |
Formation and stability of point defects in monolayer rhenium disulfide |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
89 |
Issue |
15 |
Pages |
155433 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic a particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3 mu B. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000337301200009 |
Publication Date |
2014-04-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
130 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the bilateral project FWO-TUBITAK, and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. was supported by a FWO Pegasus Long Marie Curie Fellowship. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:118410 |
Serial |
1250 |
Permanent link to this record |
|
|
|
Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
Title |
Intrinsic magnetism in penta-hexa-graphene: A first-principles study |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
94 |
Issue |
15 |
Pages |
155410 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
Language |
|
Wos |
000385623700006 |
Publication Date |
2016-10-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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 |
13 |
Open Access |
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:144641 |
Serial |
4665 |
Permanent link to this record |
|
|
|
Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000408671600026 |
Publication Date |
2017-08-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
Permanent link to this record |
|
|
|
Author |
Kong, X.; Li, L.; Peeters, F.M. |
Title |
Topological Dirac semimetal phase in <tex> $GexSny alloys |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
112 |
Issue |
25 |
Pages |
251601 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000435987400013 |
Publication Date |
2018-06-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-VI), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; |
Approved |
Most recent IF: 3.411 |
Call Number |
UA @ lucian @ c:irua:151970UA @ admin @ c:irua:151970 |
Serial |
5045 |
Permanent link to this record |
|
|
|
Author |
Magnus, W.; Brosens, F. |
Title |
Occupation numbers in a quantum canonical ensemble : a projection operator approach |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
Volume |
518 |
Issue |
518 |
Pages |
253-264 |
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is (1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and (2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons. (C) 2018 Elsevier B.V. All rights reserved. |
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Wos |
000456359200021 |
Publication Date |
2018-11-28 |
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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 |
0378-4371 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.243 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.243 |
Call Number |
UA @ admin @ c:irua:157468 |
Serial |
5223 |
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Author |
Lozano, D.P.; Couet, S.; Petermann, C.; Hamoir, G.; Jochum, J.K.; Picot, T.; Menendez, E.; Houben, K.; Joly, V.; Antohe, V.A.; Hu, M.Y.; Leu, B.M.; Alatas, A.; Said, A.H.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Piraux, L.; Van de Vondel, J.; Vantomme, A.; Temst, K.; Van Bael, M.J. |
Title |
Experimental observation of electron-phonon coupling enhancement in Sn nanowires caused by phonon confinement effects |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
99 |
Issue |
6 |
Pages |
064512 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (T-c). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of T-c. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and T-c of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in T-c. |
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Wos |
000459322400005 |
Publication Date |
2019-02-21 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
; We would like to thanks Jeroen Scheerder and Wout Keijers for their help and assistance during the low-temperature measurements. This work was supported by the Research Foundation Flanders (FWO), the Concerted Research Action (GOA/14/ 007), the Federation Wallonie-Bruxelles (ARC 13/18-052, Supracryst) and the Fonds de la Recherche Scientifique -FNRS under Grant No. T.0006.16. The authors acknowledge Hercules Stichting (Project Nos. AKUL/13/19 and AKUL/13/25). D.P.L. thanks the FWO for financial support. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:158621 |
Serial |
5212 |
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Author |
Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A. |
Title |
Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Science Advances |
Abbreviated Journal |
Sci. Adv. |
Volume |
3 |
Issue |
8 |
Pages |
e1700971 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials. |
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Wos |
000411589900055 |
Publication Date |
2017-08-24 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2375-2548 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
9 |
Open Access |
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Notes |
The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N. |
Approved |
Most recent IF: NA |
Call Number |
CMT @ cmt @c:irua:145034 |
Serial |
4637 |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
Title |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
21 |
Pages |
12471-12478 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. |
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Wos |
000653851100001 |
Publication Date |
2021-04-08 |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179007 |
Serial |
6992 |
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Author |
Hacimustafaoglu, M.; Celebi, S.; Bozdemir, S.E.; Ozgur, T.; Ozcan, I.; Guray, A.; Çakir, D. |
Title |
RSV frequency in children below 2 years hospitalized for lower respiratory tract infections |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Turkish Journal Of Pediatrics |
Abbreviated Journal |
Turkish J Pediatr |
Volume |
55 |
Issue |
2 |
Pages |
130-139 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Respiratory syncytial virus (RSV) is the most frequent agent of acute lower respiratory diseases and creates a significant burden of disease in children under 5 years all over the world. RSV causes severe lower respiratory tract infections (LRTI) that require hospitalization, especially in children <= 2 years. The aim of this study was to determine the incidence of RSV in children <= 2 years of age hospitalized for LRTI. Children <= 2 years of age hospitalized for one year for LRTI in the three largest hospitals of Bursa City Center, Turkey were evaluated. These three hospitals comprise 67.5% of all child beds in central Bursa, so this study allows us to evaluate the total disease burden and hospitalization incidence in central Bursa. Nasal swabs of the children were evaluated with RSV RespiStrip (Coris Bioconcept Organization). A total of 671 children were hospitalized for LRTI, and 254 (37.9%) had at least one hospitalization that was positive for RSV. Of all patients with LRTI, 54.8% (368/671) were hospitalized for acute bronchiolitis, while 45.2% (303/671) were hospitalized for pneumonia. Of patients with acute bronchiolitis or pneumonia, 41% (151/368) and 34% (103/303) were RSV+, respectively. Of RSV+ hospitalized children, 59.5% (151/254) were diagnosed as acute bronchiolitis and 40.5% (103/254) as pneumonia. The annual incidences of hospitalization due to LRTI, acute bronchiolitis and pneumonia were 20.5/1000, 11.2/1000 and 9.3/1000, respectively, in children <= 2 years of age. The annual incidences of hospitalization due to RSV+ LRTI, acute bronchiolitis and pneumonia were found as 7.8/1000, 4.6/1000 and 3.2/1000, respectively, in children <= 2 years of age. More than one-third of all children hospitalized with LRTI (38.3%, n=257) were in the 0-3 months age group. Compared to other age groups, RSV positivity was highest in that age group for acute bronchiolitis (57%), pneumonia (39.5%) and also total children with LRTI (47.9%). RSV is a very important cause of lower respiratory infections in children <= 2 years of age and occurred most frequently in those 0-3 months of age in our study. Since there is no other study assessing the annual hospitalization incidence of RSV+ LRTIs in one city in Turkey, our study has unique importance for providing valuable statistical data about RSV+ LRTIs. |
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Place of Publication |
Ankara |
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Edition |
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ISSN |
0041-4301 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
0.32 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.32; 2013 IF: 0.339 |
Call Number |
UA @ lucian @ c:irua:128325 |
Serial |
4606 |
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Author |
Kanda, A.; Baelus, B.J.; Peeters, F.M.; Kadowaki, K.; Ootuka, Y. |
Title |
Observation of paramagnetic supercurrent in mesoscopic superconducting rings and disks using multiple-small-tunnel-junction method |
Type |
P1 Proceeding |
Year |
2005 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
204-209 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Responses of mesoscopic superconducting rings and disks to perpendicular magnetic fields are studied by using the multiple-small-tunnel-junction method, in which transport properties of several small tunnel junctions attached to the sample are measured simultaneously. This allows us for a direct experimental observation of the paramagnetic supercurrent, which is closely related to the paramagnetic Meissner effect. The results are compared with numerical results based on the nonlinear Ginzburg-Landau theory. |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
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Wos |
000234363700032 |
Publication Date |
2007-11-30 |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:94758 |
Serial |
2419 |
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Author |
Pogosov, W.V.; Lin, N.; Misko, V.R. |
Title |
Electron-hole symmetry and solutions of Richardson pairing model |
Type |
A1 Journal article |
Year |
2013 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
Volume |
86 |
Issue |
5 |
Pages |
235-236 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Richardson approach provides an exact solution of the pairing Hamiltonian. This Hamiltonian is characterized by the electron-hole pairing symmetry, which is however hidden in Richardson equations. By analyzing this symmetry and using an additional conjecture, fulfilled in solvable limits, we suggest a simple expression of the ground state energy for an equally-spaced energy-level model, which is applicable along the whole crossover from the superconducting state to the pairing fluctuation regime. Solving Richardson equations numerically, we demonstrate a good accuracy of our expression. |
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Place of Publication |
Berlin |
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Wos |
000320286200044 |
Publication Date |
2013-05-28 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1434-6028;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.461 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). W.V.P. acknowledges useful discussions with Monique Combescot and the support from the Dynasty Foundation, the RFBR (project No. 12-02-00339), and RFBR-CNRS programme (project No. 12-02-91055). ; |
Approved |
Most recent IF: 1.461; 2013 IF: 1.463 |
Call Number |
UA @ lucian @ c:irua:109657 |
Serial |
935 |
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Author |
Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M. |
Title |
Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review: B: condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
045413 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient. |
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Place of Publication |
Lancaster, Pa |
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Wos |
000348762200011 |
Publication Date |
2015-01-12 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
21 |
Open Access |
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Notes |
; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:123866 |
Serial |
1377 |
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Author |
Grangeiro de Barros, A.; Devroede, R.; Vanlanduit, S.; Vuye, C.; Kampen, J.K. |
Title |
Acoustic simulation of noise barriers and prediction of annoyance for local residents |
Type |
P1 Proceeding |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-8 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Engineering Management (ENM); Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB); Social Epidemiology & Health Policy (SEHPO) |
Abstract ![sorted by Abstract field, ascending order (up)](img/sort_asc.gif) |
Road traffic is the most widespread environmental noise source in Europe, proven to affect human health and well-being adversely. Noise barriers can be a very effective way to objectively reduce the noise levels to which the population is exposed, leading to positive effects on noise perception and quality of life. In this paper, surveys were used to assess subjective noise level indicators (annoyance and quality of life) from residents of the vicinity of a highway where obsolete noise barriers were to be replaced. %HA before the barrier replacement was measured from the surveys (26.8%) and estimated based on the acoustic simulation and two existing exposure/response relationships (14.6 and 18.8% before and 13.6 and 8.3% after). The difference in the measured %HA to those calculated from the ERRs shows that those models might not estimate %HA fairly for small samples or particular situations where high Lden is reported. Noise annoyance correlated differently with the quality of life indicators: a weak link was observed with health problems, while a strong correlation was found with the comfort level to perform activities outdoors. Objective noise measurements gave LA,eq,(15 min.) reductions of 4.1dB(A) due to the new barrier, while in acoustics models, calculated as Lday, expected this reduction to be 5.2 dB(A). After replacing the noise barriers, a second survey could still not be distributed due to the unknown effect of the COVID-19 measures that are still active |
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ISSN |
978-83-7880-799-5 |
ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181057 |
Serial |
6969 |
Permanent link to this record |