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Author |
Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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Volume |
23 |
Issue |
2 |
Pages |
023007 |
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Keywords  |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. |
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Wos |
000616114900001 |
Publication Date |
2021-01-14 |
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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 |
1367-2630 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.786 |
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Call Number |
UA @ admin @ c:irua:176575 |
Serial |
6741 |
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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 |
| |
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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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 |
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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| Permanent link to this record |
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Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
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Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
14 |
Pages |
145803 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000626453600001 |
Publication Date |
2021-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.649 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.649 |
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Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
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| Permanent link to this record |
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Author |
Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. |
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Title |
Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
12 |
Pages |
125418 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000646179300003 |
Publication Date |
2021-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:177506 |
Serial |
6756 |
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Author |
Milošević, M.V.; Mandrus, D. |
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Title |
2D quantum materials : magnetism and superconductivity |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
130 |
Issue |
18 |
Pages |
180401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Wos |
000720289900004 |
Publication Date |
2021-11-11 |
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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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.068 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:184090 |
Serial |
6963 |
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Author |
Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. |
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Title |
A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
45 |
Issue |
18 |
Pages |
8291-8296 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). |
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Wos |
000642436200001 |
Publication Date |
2021-03-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.269 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:178300 |
Serial |
6964 |
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Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
154 |
Issue |
11 |
Pages |
114503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000629831900001 |
Publication Date |
2021-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.965 |
Times cited |
9 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
564 |
Issue |
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Pages |
150326 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
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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 |
000675534500002 |
Publication Date |
2021-06-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
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Author |
Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F. |
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Title |
Aluminum and lithium sulfur batteries : a review of recent progress and future directions |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
25 |
Pages |
253002 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected. |
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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 |
000655281200001 |
Publication Date |
2021-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:179034 |
Serial |
6971 |
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Author |
Cunha, S.M.; de Costa, D.R.; Pereira Jr, J.M.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M. |
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Title |
Band-gap formation and morphing in alpha-T-3 superlattices |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
104 |
Issue |
11 |
Pages |
115409 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electrons in alpha-T-3 lattices behave as condensed-matter analogies of integer-spin Dirac fermions. The three atoms making up the unit cell bestow the energy spectrum with an additional energy band that is completely flat, providing unique electronic properties. The interatomic hopping term, alpha, is known to strongly affect the electronic spectrum of the two-dimensional (2D) lattice, allowing it to continuously morph from graphenelike responses to the behavior of fermions in a dice lattice. For pristine lattice structures the energy bands are gapless, but small deviations in the atomic equivalence of the three sublattices will introduce gaps in the spectrum. It is unknown how these affect transport and electronic properties such as the energy spectrum of superlattice minibands. Here we investigate the dependency of these properties on the parameter a accounting for different symmetry-breaking terms, and we show how it affects band-gap formation. Furthermore, we find that superlattices can force band gaps to close and shift in energy. Our results demonstrate that alpha-T-3 superlattices provide a versatile material for 2D band-gap engineering purposes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000696091600003 |
Publication Date |
2021-09-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:181544 |
Serial |
6972 |
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| Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
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Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
32 |
Pages |
325702 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000666698000001 |
Publication Date |
2021-05-28 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.649 |
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| |
Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
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| Permanent link to this record |
| |
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| |
|
Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
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| |
Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
4 |
Pages |
043024 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
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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 |
000707506500001 |
Publication Date |
2021-10-11 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
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| Permanent link to this record |
| |
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| |
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Author |
Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C. |
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| |
Title |
Confined magnetoelastic waves in thin waveguides |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
103 |
Issue |
5 |
Pages |
054439 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The characteristics of confined magnetoelastic waves in nanoscale ferromagnetic magnetostrictive waveguides have been investigated by a combination of analytical and numerical calculations. The presence of both magnetostriction and inverse magnetostriction leads to the coupling between confined spin waves and elastic Lamb waves. Numerical simulations of the coupled system have been used to extract the dispersion relations of the magnetoelastic waves as well as their mode profiles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000627548800003 |
Publication Date |
2021-02-26 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ admin @ c:irua:177607 |
Serial |
6976 |
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| Permanent link to this record |
| |
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| |
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Author |
Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. |
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| |
Title |
Coulomb impurity on a Dice lattice : atomic collapse and bound states |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
105 |
Issue |
3 |
Pages |
035427 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states. |
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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 |
000749375200002 |
Publication Date |
2022-01-28 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.7 |
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| |
Call Number |
UA @ admin @ c:irua:186387 |
Serial |
6977 |
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| Permanent link to this record |
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| |
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Author |
Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. |
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Title |
Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
|
| |
Volume |
27 |
Issue |
|
Pages |
101534 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer. |
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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 |
000711791100002 |
Publication Date |
2021-10-19 |
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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 |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:184138 |
Serial |
6979 |
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| Permanent link to this record |
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| |
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Author |
Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H. |
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| |
Title |
A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
118 |
Issue |
20 |
Pages |
203103 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing. |
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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 |
000691329900002 |
Publication Date |
2021-05-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.411 |
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| |
Call Number |
UA @ admin @ c:irua:181725 |
Serial |
6980 |
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| Permanent link to this record |
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| |
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Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
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| |
Title |
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
129 |
Issue |
15 |
Pages |
155103 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
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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 |
000640620400003 |
Publication Date |
2021-04-15 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ admin @ c:irua:178233 |
Serial |
6981 |
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| Permanent link to this record |
| |
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| |
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Author |
Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D. |
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| |
Title |
Effect of mismatched electron-hole effective masses on superfluidity in double layer solid-state systems |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
|
| |
Volume |
6 |
Issue |
2 |
Pages |
14 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Superfluidity has been predicted and now observed in a number of different electron-hole double-layer semiconductor heterostructures. In some of the heterostructures, such as GaAs and Ge-Si electron-hole double quantum wells, there is a strong mismatch between the electron and hole effective masses. We systematically investigate the sensitivity to unequal masses of the superfluid properties and the self-consistent screening of the electron-hole pairing interaction. We find that the superfluid properties are insensitive to mass imbalance in the low density BEC regime of strongly-coupled boson-like electron-hole pairs. At higher densities, in the BEC-BCS crossover regime of fermionic pairs, we find that mass imbalance between electrons and holes weakens the superfluidity and expands the density range for the BEC-BCS crossover regime. This permits screening to kill the superfluid at a lower density than for equal masses. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000665155800001 |
Publication Date |
2021-04-07 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
1 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:179635 |
Serial |
6982 |
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| Permanent link to this record |
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Author |
Conti, S.; Saberi-Pouya, S.; Perali, A.; Virgilio, M.; Peeters, F.M.; Hamilton, A.R.; Scappucci, G.; Neilson, D. |
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Title |
Electron-hole superfluidity in strained Si/Ge type II heterojunctions |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
|
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| |
Volume |
6 |
Issue |
1 |
Pages |
41 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Excitons are promising candidates for generating superfluidity and Bose-Einstein condensation (BEC) in solid-state devices, but an enabling material platform with in-built band structure advantages and scaling compatibility with industrial semiconductor technology is lacking. Here we predict that spatially indirect excitons in a lattice-matched strained Si/Ge bilayer embedded into a germanium-rich SiGe crystal would lead to observable mass-imbalanced electron-hole superfluidity and BEC. Holes would be confined in a compressively strained Ge quantum well and electrons in a lattice-matched tensile strained Si quantum well. We envision a device architecture that does not require an insulating barrier at the Si/Ge interface, since this interface offers a type II band alignment. Thus the electrons and holes can be kept very close but strictly separate, strengthening the electron-hole pairing attraction while preventing fast electron-hole recombination. The band alignment also allows a one-step procedure for making independent contacts to the electron and hole layers, overcoming a significant obstacle to device fabrication. We predict superfluidity at experimentally accessible temperatures of a few Kelvin and carrier densities up to similar to 6 x 10(10) cm(-2), while the large imbalance of the electron and hole effective masses can lead to exotic superfluid phases. |
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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 |
000642904200001 |
Publication Date |
2021-04-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2397-4648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
5 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:178226 |
Serial |
6984 |
|
| Permanent link to this record |
| |
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| |
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Author |
Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M. |
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| |
Title |
Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
118 |
Issue |
14 |
Pages |
143102 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures. |
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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 |
000637703700001 |
Publication Date |
2021-04-07 |
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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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.411 |
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| |
Call Number |
UA @ admin @ c:irua:177731 |
Serial |
6985 |
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| Permanent link to this record |
| |
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| |
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Author |
Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. |
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Title |
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
23 |
Issue |
8 |
Pages |
4865-4873 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000625306100038 |
Publication Date |
2021-02-05 |
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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 |
|
Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:177659 |
Serial |
6986 |
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| Permanent link to this record |
| |
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| |
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Author |
Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L. |
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| |
Title |
Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
105 |
Issue |
2 |
Pages |
024407 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000742384700001 |
Publication Date |
2022-01-06 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 06.07.2202 |
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| |
Notes |
|
Approved |
Most recent IF: 3.7 |
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| |
Call Number |
UA @ admin @ c:irua:186514 |
Serial |
6991 |
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| Permanent link to this record |
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| |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
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| |
Title |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
23 |
Issue |
21 |
Pages |
12471-12478 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. |
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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 |
000653851100001 |
Publication Date |
2021-04-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:179007 |
Serial |
6992 |
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| Permanent link to this record |
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Author |
Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. |
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Title |
First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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| |
Volume |
572 |
Issue |
|
Pages |
151361 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. |
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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 |
000723664000006 |
Publication Date |
2021-10-01 |
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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 |
|
Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.7 |
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| |
Call Number |
UA @ admin @ c:irua:184752 |
Serial |
6993 |
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| Permanent link to this record |
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Author |
Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. |
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Title |
First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
105 |
Issue |
1 |
Pages |
014107 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. |
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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 |
000747398100004 |
Publication Date |
2022-01-24 |
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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 |
|
Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.7 |
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| |
Call Number |
UA @ admin @ c:irua:186388 |
Serial |
6994 |
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| Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
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Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
103 |
Issue |
23 |
Pages |
235406 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000657129800006 |
Publication Date |
2021-06-02 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
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| Permanent link to this record |
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Author |
Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M. |
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Title |
Hall and bend resistance of a phosphorene Hall bar |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
104 |
Issue |
3 |
Pages |
035401 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The dependence of the Hall and bend resistances on a perpendicular magnetic field and on vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Buttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low-energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies where the plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated. |
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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 |
000669002000003 |
Publication Date |
2021-07-01 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:179704 |
Serial |
6997 |
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| Permanent link to this record |
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Author |
Zou, Y.-C.; Mogg, L.; Clark, N.; Bacaksiz, C.; Milanovic, S.; Sreepal, V.; Hao, G.-P.; Wang, Y.-C.; Hopkinson, D.G.; Gorbachev, R.; Shaw, S.; Novoselov, K.S.; Raveendran-Nair, R.; Peeters, F.M.; Lozada-Hidalgo, M.; Haigh, S.J. |
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Title |
Ion exchange in atomically thin clays and micas |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nature Materials |
Abbreviated Journal |
Nat Mater |
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| |
Volume |
20 |
Issue |
12 |
Pages |
1677-1682 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The physical properties of clays and micas can be controlled by exchanging ions in the crystal lattice. Atomically thin materials can have superior properties in a range of membrane applications, yet the ion-exchange process itself remains largely unexplored in few-layer crystals. Here we use atomic-resolution scanning transmission electron microscopy to study the dynamics of ion exchange and reveal individual ion binding sites in atomically thin and artificially restacked clays and micas. We find that the ion diffusion coefficient for the interlayer space of atomically thin samples is up to 10(4) times larger than in bulk crystals and approaches its value in free water. Samples where no bulk exchange is expected display fast exchange at restacked interfaces, where the exchanged ions arrange in islands with dimensions controlled by the moire superlattice dimensions. We attribute the fast ion diffusion to enhanced interlayer expandability resulting from weaker interlayer binding forces in both atomically thin and restacked materials. This work provides atomic scale insights into ion diffusion in highly confined spaces and suggests strategies to design exfoliated clay membranes with enhanced performance. Layered clays are of interest for membranes and many other applications but their ion-exchange dynamics remain unexplored in atomically thin materials. Here, using electron microscopy, it is found that the ion diffusion for few-layer two-dimensional clays approaches that of free water and that superlattice cation islands can form in twisted and restacked 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 |
000689664000001 |
Publication Date |
2021-09-21 |
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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 |
1476-1122; 1476-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
39.737 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 39.737 |
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| |
Call Number |
UA @ admin @ c:irua:181691 |
Serial |
6999 |
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| Permanent link to this record |
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Author |
Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E. |
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Title |
Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
103 |
Issue |
19 |
Pages |
195438 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000655902600004 |
Publication Date |
2021-05-26 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
48 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:179050 |
Serial |
7000 |
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| Permanent link to this record |
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Author |
Motta, M.; Burger, L.; Jiang, L.; Acosta, J.D.G.; Jelić, Ž.L.; Colauto, F.; Ortiz, W.A.; Johansen, T.H.; Milošević, M.V.; Cirillo, C.; Attanasio, C.; Xue, C.; Silhanek, A., V.; Vanderheyden, B. |
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Title |
Metamorphosis of discontinuity lines and rectification of magnetic flux avalanches in the presence of noncentrosymmetric pinning forces |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
103 |
Issue |
22 |
Pages |
224514 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Considering a noncentrosymmetric pinning texture composed of a square array of triangular holes, the magnetic flux penetration and expulsion are investigated experimentally and theoretically. A direct visualization of the magnetic landscape obtained using a magneto-optical technique on a Nb film is complemented by a multiscale numerical modeling. This combined approach allows the magnetic flux dynamics to be identified from the single flux quantum limit up to the macroscopic electromagnetic response. Within the theoretical framework provided by time-dependent Ginzburg-Landau simulations, an estimation of the in-plane current anisotropy is obtained and its dependence with the radius of the curvature of hole vertices is addressed. These simulations show that current crowding plays an important role in channeling the flux motion, favoring hole-to-hole flux hopping rather than promoting interstitial flux displacement in between the holes. The resulting anisotropy of the critical current density gives rise to a distinct pattern of discontinuity lines for increasing and decreasing applied magnetic fields, in sharp contrast to the invariable patterns reported for centrosymmetric pinning potentials. This observation is partially accounted for by the rectification effect, as demonstrated by finite-element modeling. At low temperatures, where magnetic field penetration is dominated by thermomagnetic instabilities, highly directional magnetic flux avalanches with a fingerlike shape are observed to propagate along the easy axis of the pinning potential. This morphology is reproduced by numerical simulations. Our findings demonstrate that anisotropic pinning landscapes and, in particular, ratchet potentials produce subtle modifications to the critical state field profile that are reflected in the distribution of discontinuity lines. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000687246200001 |
Publication Date |
2021-06-09 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:181714 |
Serial |
7002 |
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| Permanent link to this record |
