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Author |
Bekaert, J.; Petrov, M.; Aperis, A.; Oppeneer, P.M.; Milošević, M.V. |
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Title |
Hydrogen-induced high-temperature superconductivity in two-dimensional materials : the example of hydrogenated monolayer MgB2 |
Type |
A1 Journal article |
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Year |
2019 |
Publication  |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
123 |
Issue |
7 |
Pages |
077001 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen-based compounds under ultrahigh pressure, such as the polyhydrides H3S and LaH10, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. Here we exploit the intrinsic advantages of hydrogen to strongly enhance phonon-mediated superconductivity in a completely different system, namely, a two-dimensional material with hydrogen adatoms. We find that van Hove singularities in the electronic structure, originating from atomiclike hydrogen states, lead to a strong increase of the electronic density of states at the Fermi level, and thus of the electron-phonon coupling. Additionally, the emergence of high-frequency hydrogen-related phonon modes in this system boosts the electron-phonon coupling further. As a concrete example, we demonstrate the effect of hydrogen adatoms on the superconducting properties of monolayer MgB2, by solving the fully anisotropic Eliashberg equations, in conjunction with a first-principles description of the electronic and vibrational states, and their coupling. We show that hydrogenation leads to a high critical temperature of 67 K, which can be boosted to over 100 K by biaxial tensile strain. |
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Wos |
000480611900017 |
Publication Date |
2019-08-14 |
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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 |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
42 |
Open Access |
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Notes |
; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), the Rontgen-Angstrom Cluster, and the EU-COST Action CA16218. J.B. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). We would also like to acknowledge useful discussions with Bart Partoens, Jacques Tempere, and Matthieu Verstraete. ; |
Approved |
Most recent IF: 8.462 |
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Call Number |
UA @ admin @ c:irua:161816 |
Serial |
5415 |
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Author |
Petrović, A. p.; Raju, M.; Tee, X. y.; Louat, A.; Maggio-Aprile, I.; Menezes, R. m.; Wyszyński, M. j.; Duong, N. k.; Reznikov, M.; Renner, C.; Milošević, M.V.; Panagopoulos, C. |
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Title |
Skyrmion-(Anti)Vortex Coupling in a Chiral Magnet-Superconductor Heterostructure |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
126 |
Issue |
11 |
Pages |
117205 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report experimental coupling of chiral magnetism and superconductivity in [IrFeCoPt]/Nb heterostructures. The stray field of skyrmions with radius ~50nm is sufficient to nucleate antivortices in a 25nm Nb film, with unique signatures in the magnetization, critical current and flux dynamics, corroborated via simulations. We also detect a thermally-tunable Rashba-Edelstein exchange coupling in the isolated skyrmion phase. This realization of a strongly interacting skyrmion-(anti)vortex system opens a path towards controllable topological hybrid materials, unattainable to date. |
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Wos |
000652825200011 |
Publication Date |
2021-03-17 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
20 |
Open Access |
OpenAccess |
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Notes |
National Research Foundation Singapore, NRFNRFI2015-04 ; Ministry of Education – Singapore, MOE2018-T3-1-002 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 182652 ; Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; Flemish Government; European Cooperation in Science and Technology, CA16218 ; CalcUA Flemish Supercomputer Center; |
Approved |
Most recent IF: 8.462 |
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Call Number |
CMT @ cmt @c:irua:177505 |
Serial |
6754 |
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Author |
Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A. |
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Title |
Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical review letters |
Abbreviated Journal |
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Volume |
127 |
Issue |
10 |
Pages |
106801 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle. |
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Wos |
000692200800020 |
Publication Date |
2021-08-31 |
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Series Volume |
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Edition |
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ISSN |
1079-7114 |
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 |
4 |
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:181599 |
Serial |
6896 |
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Author |
Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D. |
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Title |
Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review letters |
Abbreviated Journal |
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Volume |
130 |
Issue |
5 |
Pages |
057001-57006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities. |
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Wos |
000968650900001 |
Publication Date |
2023-02-01 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007; 1079-7114 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 8.6; 2023 IF: 8.462 |
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Call Number |
UA @ admin @ c:irua:196742 |
Serial |
8817 |
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Author |
Blundo, E.; Faria, P.E., Jr.; Surrente, A.; Pettinari, G.; Prosnikov, M.A.; Olkowska-Pucko, K.; Zollner, K.; Wozniak, T.; Chaves, A.; Kazimierczuk, T.; Felici, M.; Babinski, A.; Molas, M.R.; Christianen, P.C.M.; Fabian, J.; Polimeni, A. |
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Title |
Strain-Induced Exciton Hybridization in WS2 Monolayers Unveiled by Zeeman-Splitting Measurements |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review letters |
Abbreviated Journal |
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Volume |
129 |
Issue |
6 |
Pages |
067402 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Mechanical deformations and ensuing strain are routinely exploited to tune the band gap energy and to enhance the functionalities of two-dimensional crystals. In this Letter, we show that strain leads also to a strong modification of the exciton magnetic moment in WS2 monolayers. Zeeman-splitting measurements under magnetic fields up to 28.5 T were performed on single, one-layer-thick WS2 microbubbles. The strain of the bubbles causes a hybridization of k-space direct and indirect excitons resulting in a sizable decrease in the modulus of they factor of the ground-state exciton. These findings indicate that strain may have major effects on the way the valley number of excitons can be used to process binary information in two-dimensional crystals. |
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Wos |
000842367600007 |
Publication Date |
2022-08-04 |
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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 |
0031-9007; 1079-7114 |
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 |
no |
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Call Number |
UA @ admin @ c:irua:198538 |
Serial |
8936 |
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Author |
Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. |
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Title |
Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels |
Type |
A1 Journal ArticleUA |
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Year |
2024 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys. Rev. Lett. |
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Volume |
132 |
Issue |
18 |
Pages |
184001 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic |
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Publication Date |
2024-04-30 |
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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 |
0031-9007 |
ISBN |
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Additional Links |
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Impact Factor |
8.6 |
Times cited |
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Open Access |
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Notes |
We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). |
Approved |
Most recent IF: 8.6; 2024 IF: 8.462 |
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Call Number |
UA @ lucian @ |
Serial |
9122 |
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Author |
Yang, W.; Kong, M.; Milošević, M.V.; Zeng, Z.; Peeters, F.M. |
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Title |
Two-dimensional binary clusters in a hard-wall trap: structural and spectral properties |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
76 |
Issue |
4 |
Pages |
art.041404:part 1 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Wos |
000250621900066 |
Publication Date |
2007-10-24 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
9 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2007 IF: 2.483 |
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Call Number |
UA @ lucian @ c:irua:67325 |
Serial |
3772 |
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Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
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Title |
Comment on “Generalized exclusion processes : transport coefficients” |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
93 |
Issue |
93 |
Pages |
046101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In a recent paper, Arita et al. [Phys. Rev. E 90, 052108 (2014)] consider the transport properties of a class of generalized exclusion processes. Analytical expressions for the transport-diffusion coefficient are derived by ignoring correlations. It is claimed that these expressions become exact in the hydrodynamic limit. In this Comment,we point out that (i) the influence of correlations upon the diffusion does not vanish in the hydrodynamic limit, and (ii) the expressions for the self- and transport diffusion derived by Arita et al. are special cases of results derived in Becker et al. [Phys. Rev. Lett. 111, 110601 (2013)]. |
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Wos |
000374962100019 |
Publication Date |
2016-04-25 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2470-0045;2470-0053; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366 |
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Call Number |
UA @ lucian @ c:irua:141060 |
Serial |
4591 |
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Author |
Yang, W.; Misko, V.R.; Tempère, J.; Kong, M.; Peeters, F.M. |
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Title |
Artificial living crystals in confined environment |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
95 |
Issue |
6 |
Pages |
062602 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
Similar to the spontaneous formation of colonies of bacteria, flocks of birds, or schools of fish, “living crystals” can be formed by artificial self-propelled particles such as Janus colloids. Unlike usual solids, these “crystals” are far from thermodynamic equilibrium. They fluctuate in time forming a crystalline structure, breaking apart and re-forming again. We propose a method to stabilize living crystals by applying a weak confinement potential that does not suppress the ability of the particles to perform self-propelled motion, but it stabilizes the structure and shape of the dynamical clusters. This gives rise to such configurations of living crystals as “living shells” formed by Janus colloids. Moreover, the shape of the stable living clusters can be controlled by tuning the potential strength. Our proposal can be verified experimentally with either artificial microswimmers such as Janus colloids, or with living active matter. |
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Wos |
000402667600006 |
Publication Date |
2017-06-06 |
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Abbreviated Series Title |
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Edition |
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ISSN |
2470-0045;2470-0053; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Research Foundation (FWO-Vl) (Belgium), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), and the Research Fund of the University of Antwerp. W.Y. acknowledges the support from the National Natural Science Foundation of China under Grants No. 11204199 and No. 51135007, the China Scholarship Council, the 131 project and the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi, and a project under Grant No. 2016-096 by Shanxi Scholarship Council of China. ; |
Approved |
Most recent IF: 2.366 |
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Call Number |
UA @ lucian @ c:irua:144205 |
Serial |
4641 |
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Author |
Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P. |
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Title |
Self-assembly of rigid magnetic rods consisting of single dipolar beads in two dimensions |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
96 |
Issue |
1 |
Pages |
012603 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Molecular dynamics simulations are used to investigate the structural properties of a two-dimensional ensemble of magnetic rods, which are modeled as aligned single dipolar beads. The obtained self-assembled configurations can be characterized as (1) clusters, (2) percolated, and (3) ordered structures, and their structural properties are investigated in detail. By increasing the aspect ratio of the magnetic rods, we show that the percolation transition is suppressed due to the reduced mobility of the rods in two dimensions. Such a behavior is opposite to the one observed in three dimensions. A magnetic bulk phase is found with local ferromagnetic order and an unusual nonmonotonic behavior of the nematic order is observed. |
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Wos |
000405713900014 |
Publication Date |
2017-07-18 |
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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 |
2470-0045;2470-0053; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Brazilian agencies FUNCAP, CAPES, program Science without borders, and CNPq (Project No. 400748/2013-4), the joint CNPq-FWO bilateral project, and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 2.366 |
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Call Number |
UA @ lucian @ c:irua:145210 |
Serial |
4723 |
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Author |
McNaughton, B.; Milošević, M.V.; Perali, A.; Pilati, S. |
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Title |
Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
101 |
Issue |
5 |
Pages |
053312 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems. |
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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 |
000535862000014 |
Publication Date |
2020-05-28 |
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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 |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
15 |
Open Access |
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| |
Notes |
; The authors thank I. Murray, G. Carleo, and F. RicciTersenghi for useful discussions. Financial support from the FAR2018 project titled “Supervised machine learning for quantum matter and computational docking” of the University of Camerino and from the Italian MIUR under Project No. PRIN2017 CEnTraL 20172H2SC4 is gratefully acknowledged. S.P. also acknowledges the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. M.V.M. gratefully acknowledges the Visiting Professorship program at the University of Camerino that facilitated the collaboration in this work. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:170244 |
Serial |
6463 |
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| Permanent link to this record |
| |
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| |
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Author |
Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. |
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| |
Title |
Out-of-plane permittivity of confined water |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
102 |
Issue |
2 |
Pages |
022803 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. |
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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 |
000560660400004 |
Publication Date |
2020-08-11 |
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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 |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
25 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:171157 |
Serial |
6574 |
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| Permanent link to this record |
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| |
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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 |
| |
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 |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
2.366 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
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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| |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
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| |
Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
|
| |
Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000955986000006 |
Publication Date |
2023-03-17 |
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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 |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
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| |
Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
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| Permanent link to this record |
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Author |
de Araujo, J.L.B.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.; Ferreira, W.P. |
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Title |
Structure and reentrant percolation in an inverse patchy colloidal system |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical Review E |
Abbreviated Journal |
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| |
Volume |
95 |
Issue |
6 |
Pages |
062606 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional systems of inverse patchy colloids modeled as disks with a central charge and having their surface decorated with oppositely pointlike charged patches are investigated using molecular dynamics simulations. The self-assembly of the patchy colloids leads to diverse ground state configurations ranging from crystalline arrangements of monomers to linear clusters, ramified linear clusters and to percolated configurations. Two structural phase diagrams are constructed: (1) as a function of the net charge and area fraction, and (2) as a function of the net charge and the range of the pair interaction potential. An interesting reentrant percolation transition is obtained as a function of the net charge of the colloids. We identify distinct mechanisms that lead to the percolation transition. |
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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 |
000404545700005 |
Publication Date |
2017-06-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
5 |
Open Access |
|
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:152628 |
Serial |
8587 |
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| Permanent link to this record |
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Author |
Nogaret, A.; Lambert, N.J.; Peeters, F.M. |
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Title |
Electrically induced spin resonance fluorescence : 2 : fluorescence spectra |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
76 |
Issue |
7 |
Pages |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We model the fluorescence spectra of planar spin oscillators to find conditions that maximize spin resonance fluorescence. Spin oscillators perform Rabi oscillations under the effect of a periodic effective magnetic field caused by the winding motion of an electron in a gradient of magnetic field. We show that, despite the weak coupling of the spin magnetic dipole to the vacuum, spin oscillators excited by a direct current output a few nanowatts of microwave power, which is comparable to the best microwave sources. The large quantum efficiency relies on the combination of two effects. On the one hand, the spontaneous emission rate is enhanced by the synchronization of spin oscillators, which interact through the microwave field that they emit. On the other hand, the huge Rabi frequencies experienced by spin oscillators promote spins into upper levels of Zeeman transitions, from which a radiative cascade is triggered. We demonstrate different regimes of fluorescence which correspond to different values of the Rabi period relative to the spontaneous decay time and to the oscillator dwell time in the gradient of magnetic field. We investigate the device parameters which make these regimes experimentally accessible and find conditions that optimize microwave output. We find that microwave emission is centered around the cutoff frequency of spin oscillators. This has the advantage that the peak emission frequency may be tuned from zero continuously up to a few hundred gigahertz using an electrostatic gate. Quite remarkably for a spintronics effect, electrically induced spin resonance fluorescence does not require the injection of a spin polarized current. In fact, we show that microwave spectra are mostly independent of the incoming spin polarization except for magnetic waveguides which are shorter than a certain critical length, which we will specify. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000249155300092 |
Publication Date |
2007-08-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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| |
Call Number |
UA @ lucian @ c:irua:66118 |
Serial |
898 |
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| Permanent link to this record |
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Author |
Shi, J.M.; Koenraad, P.M.; van de Stadt, A.F.W.; Peeters, F.M.; Devreese, J.T.; Wolter, J.H. |
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Title |
Electronic structure of a Si \delta-doped layer in a GaAs/AlxGa1-xAs/GaAs quantum barrier |
Type |
A1 Journal article |
| |
Year |
1996 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
54 |
Issue |
11 |
Pages |
7996-8004 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
We present a theoretical study of the electronic structure of a heavily Si delta-doped layer in a GaAs/AlxGa1-xAs/GaAs quantum barrier. In this class of structures the effect of DX centers on the electronic properties can be tuned by changing the AlxGa1-xAs barrier width and/or the Al concentration, which leads to a lowering of the DX level with respect to the Fermi energy without disturbing the wave functions much. A self-consistent approach is developed in which the effective confinement potential and the Fermi energy of the system, the energies, the wave functions, and the electron densities of the discrete subbands have been obtained as a function of both the material parameters of the samples and the experimental conditions. The effect of DX centers on such structures at nonzero temperature and under an external pressure is investigated for three different models: (1) the DX(nc)(0) model with no correlation effects, (2) the d(+)/DX(0) model, and (3) the d(+)/DX(-) model with inclusion of correlation effects. In the actual calculation, influences of the background accepters, the discontinuity of the effective mass of the electrons at the interfaces of the different materials, band nonparabolicity, and the exchange-correlation energy of the electrons have been taken into account. We have found that (1) introducing a quantum barrier into delta-doped GaAs makes it possible to control the energy gaps between different electronic; subbands; (2) the electron wave functions are mon spread out when the repellent effect of the barriers is increased as compared to those in delta-doped GaAs; (3) increasing the quantum-barrier height and/or the application of hydrostatic pressure are helpful to experimentally observe the effect of the DX centers through a decrease of the total free-electron density; and (4) the correlation effects of the charged impurities are important for the systems under study. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1996VL14500066 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.736 |
Times cited |
11 |
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:104388 |
Serial |
1012 |
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| Permanent link to this record |
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Author |
Shields, P.A.; Nicholas, R.J.; Peeters, F.M.; Beaumont, B.; Gibart, P. |
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Title |
Free-carrier effects in gallium nitride epilayers: Valence-band dispersion |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
64 |
Issue |
8 |
Pages |
155303 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The dispersion of the A-valence-band in GaN has been deduced from the observation of high-index magnetoexcitonic states in polarized interband magnetoreflectivity and is found to be strongly nonparabolic with a mass in the range 1.2-1.8m(e). It matches the theory of Kim et al. [Phys. Rev. B 56, 7363 (1997)] extremely well, which also gives a strong k-dependent A-valence-band mass. A strong phonon coupling leads to quenching of the observed transitions at about an LO-phonon energy above the band gap and a strong nonparabolicity. The valence band was deduced from subtracting from the reduced dispersion the electron contribution with a model that includes a full treatment of the electron-phonon interaction. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000170623000005 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:37288 |
Serial |
1274 |
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| Permanent link to this record |
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Author |
Stosic, D.; Mulkers, J.; Van Waeyenberge, B.; Ludermir, T.B.; Milošević, M.V. |
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Title |
Paths to collapse for isolated skyrmions in few-monolayer ferromagnetic films |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
21 |
Pages |
214418 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Magnetic skyrmions are topological spin configurations in materials with chiral Dzyaloshinskii-Moriya interaction (DMI), that are potentially useful for storing or processing information. To date, DMI has been found in few bulk materials, but can also be induced in atomically thin magnetic films in contact with surfaces with large spin-orbit interactions. Recent experiments have reported that isolated magnetic skyrmions can be stabilized even near room temperature in few-atom-thick magnetic layers sandwiched between materials that provide asymmetric spin-orbit coupling. Here we present the minimum-energy path analysis of three distinct mechanisms for the skyrmion collapse, based on ab initio input and the performed atomic-spin simulations. We focus on the stability of a skyrmion in three atomic layers of Co, either epitaxial on the Pt(111) surface or within a hybrid multilayer where DMI nontrivially varies per monolayer due to competition between different symmetry breaking from two sides of the Co film. In laterally finite systems, their constrained geometry causes poor thermal stability of the skyrmion toward collapse at the boundary, which we show to be resolved by designing the high-DMI structure within an extended film with lower or no DMI. |
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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 |
000404015500001 |
Publication Date |
2017-06-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
48 |
Open Access |
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| |
Notes |
This work was supported by the Research Foundation, Flanders (FWO-Vlaanderen) and Brazilian agency CNPq (Grants No. 442668/2014-7 and No. 140840/2016-8). |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
CMT @ cmt @c:irua:144865 |
Serial |
4704 |
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| Permanent link to this record |
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Author |
Nicholas, R.J.; Sasaki, S.; Miura, N.; Peeters, F.M.; Shi, J.M.; Hai, G.Q.; Devreese, J.T.; Lawless, M.J.; Ashenford, D.E.; Lunn, B. |
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| |
Title |
Interband magnetooptical studies of resonant polaron coupling in CdTe/Cd1-xMnxTe quantum-wells |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
50 |
Issue |
11 |
Pages |
7596-7601 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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| |
Abstract |
Magnetoreflectivity measurements of the 1s and 2s exciton energies in a CdTe/Cd1-xMnxTe superlattice have been made in magnetic fields up to 45 T, showing the resonant polaron coupling of electrons to LO phonons. Strong reflectivity features are seen for both the 1s and 2s excitons, which show a strong field-dependent spin splitting due to the dilute magnetic barriers. At B-z=0, the 2s exciton feature is observed lying 18 meV above the Is state, and is shifted upward in energy by the magnetic fields. No resonant behavior occurs when the 2s state passes through the LO-phonon energy of 21 meV, but at higher fields of around 20 T, the resonances for both spin states (sigma(+/-)) of the 2s exciton broaden and show a strong anticrossing behavior. These experiments are shown to be in excellent agreement with a theoretical treatment which includes the resonant polaron coupling of the electrons alone. Both experiment and theory demonstrate an extremely strong resonant splitting of the 2s exciton states of approximately 11 meV, which is over 50% of the LO-phonon energy. The dominance of single-particle polaron coupling is attributed to the relative sizes of the polaron (35 Angstrom A) and the exciton (50 Angstrom A) radius. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1994PJ43700045 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.736 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:99837 |
Serial |
1687 |
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| Permanent link to this record |
| |
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| |
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Author |
Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M. |
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| |
Title |
Rippling, buckling, and melting of single- and multilayer MoS2 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
91 |
Issue |
91 |
Pages |
014101 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000347921300001 |
Publication Date |
2015-01-05 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
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| |
Notes |
; This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
c:irua:123834 |
Serial |
2909 |
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| Permanent link to this record |
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Author |
Wang, Y.J.; Leem, Y.A.; McCombe, B.D.; Wu, X.G.; Peeters, F.M.; Jones, E.D.; Reno, J.R.; Lee, X.Y.; Jiang, H.W. |
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| |
Title |
Strong three-level resonant magnetopolaron effect due to the intersubband coupling in heavily modulation-doped GaAs/AlxGa1-xAs single quantum wells at high magnetic-fields |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
64 |
Issue |
16 |
Pages |
161303 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Electron cyclotron resonance CR) measurements have been carried out in magnetic fields up to 32 T to study electron-phonon interaction in two heavily modulation-delta -doped GaAs/Al0.3Ga0.7As single-quantum-well samples. No measurable resonant magnetopolaron effects were observed in either sample in the region of the GaAs longitudinal optical (LO) phonons. However, when the CR frequency is above LO phonon frequency, omega (LO)=E-LO/(h) over bar, at high magnetic fields (B>27 T), electron CR exhibits a strong avoided-level-crossing splitting for both samples at frequencies close to (omega (LO)+ (E-2-E-1)1 (h) over bar, where E-2, and E-1 are the energies of the bottoms of the second and the first subbands, respectively. The energy separation between the two branches is large with the minimum separation of 40 cm(-1) occurring at around 30.5 T. A detailed theoretical analysis, which includes a self-consistent calculation of the band structure and the effects of electron-phonon interaction on the CR, shows that this type of splitting is due to a three-level resonance between the second Landau level of the first electron subband and the lowest Landau level of the second subband plus one GaAs LO phonon. The absence of occupation effects in the final states and weak screening or this three-level process yields large energy separation even in the presence of high electron densities. Excellent agreement between the theory and the experimental results is obtained. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000171866400009 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0163-1829;1095-3795; |
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 |
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| |
Notes |
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Approved |
Most recent IF: 3.836; 2001 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:37278 |
Serial |
3184 |
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| Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
66 |
Issue |
16 |
Pages |
165425-165425,14 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition. |
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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 |
000179286400135 |
Publication Date |
2002-10-30 |
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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 |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
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| Permanent link to this record |
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Author |
Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B. |
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Title |
Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
96 |
Issue |
8 |
Pages |
085135 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes. |
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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 |
000408342600003 |
Publication Date |
2017-08-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
CMT @ cmt @c:irua:145703 |
Serial |
4703 |
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| Permanent link to this record |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
085401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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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 |
000369402400008 |
Publication Date |
2016-02-01 |
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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 |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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| |
Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
c:irua:131623 |
Serial |
4038 |
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| Permanent link to this record |
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Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
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Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
125403 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant 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 |
000371405000005 |
Publication Date |
2016-03-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
38 |
Open Access |
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Notes |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
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Author |
Van der Donck, M.; Peeters, F.M.; Van Duppen, B. |
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Title |
Comment on “Creating in-plane pseudomagnetic fields in excess of 1000 T by misoriented stacking in a graphene bilayer” |
Type |
Editorial |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
247401 |
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Keywords |
Editorial; Condensed Matter Theory (CMT) |
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Abstract |
In a recent paper [Phys. Rev. B 89, 125418 (2014)], the authors argue that it is possible to map the electronic properties of twisted bilayer graphene to those of bilayer graphene in an in-plane magnetic field. However, their description of the low-energy dynamics of twisted bilayer graphene is restricted to the extended zone scheme and therefore neglects the effects of the superperiodic structure. If the energy spectrum is studied in the supercell Brillouin zone, we find that the comparison with an in-plane magnetic field fails because (i) the energy spectra of the two situations exhibit different symmetries and (ii) the low-energy spectra are very different. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Amer physical soc |
Place of Publication |
College pk |
Editor |
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| |
Language |
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Wos |
000377802200009 |
Publication Date |
2016-06-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
6 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134601 |
Serial |
4151 |
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Author |
Roy, P.; Torun, E.; de Groot, R.A. |
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Title |
Effect of doping and elastic properties in (Mn,Fe)2(Si,P) |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
094110 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000372712100001 |
Publication Date |
2016-03-25 |
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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;2469-9969; |
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 |
9 |
Open Access |
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Notes |
; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133192 |
Serial |
4164 |
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Author |
Craco, L.; Carara, S.S.; da Silva Pereira, T.A.; Milošević, M.V. |
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Title |
Electronic states in an atomistic carbon quantum dot patterned in graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
155417 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We reveal the emergence of metallicKondo clouds in an atomistic carbon quantum dot, realized as a single-atom junction in a suitably patterned graphene nanoflake. Using density functional dynamical mean-field theory (DFDMFT) we show how correlation effects lead to striking features in the electronic structure of our device, and how those are enhanced by the electron-electron interactions when graphene is patterned at the atomistic scale. Our setup provides a well-controlled environment to understand the principles behind the orbital-selective Kondo physics and the interplay between orbital and spin degrees of freedom in carbon-based nanomaterials, which indicate new pathways for spintronics in atomically patterned graphene. |
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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 |
000373760900004 |
Publication Date |
2016-04-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9950;2469-9969; |
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 |
6 |
Open Access |
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Notes |
; L.C.'s work is supported by CNPq (Proc. No. 307487/2014-8). Acknowledgment (L.C.) is also made to G. Seifert for discussions and the Department of Theoretical Chemistry at Technical University Dresden for hospitality. T.A.S.P. thanks PRONEX/CNPq/FAPEMAT 850109/2009 for financial support. M.V.M. acknowledges support from Research Foundation-Flanders (FWO), TOPBOF, and the CAPES-PVE program. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133260 |
Serial |
4171 |
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| Permanent link to this record |
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Author |
Mirzakhani, M.; Zarenia, M.; Ketabi, S.A.; da Costa, D.R.; Peeters, F.M. |
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Title |
Energy levels of hybrid monolayer-bilayer graphene quantum dots |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
165410 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential. |
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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 |
000373572700004 |
Publication Date |
2016-04-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
26 |
Open Access |
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| |
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO)-CNPq project between Flanders and Brazil and the Brazilian Science Without Borders program. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133261 |
Serial |
4174 |
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| Permanent link to this record |
