Records |
Author |
Plumadore, R.; Baskurt, M.; Boddison-Chouinard, J.; Lopinski, G.; Modarresi, M.; Potasz, P.; Hawrylak, P.; Sahin, H.; Peeters, F.M.; Luican-Mayer, A. |
Title |
Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
20 |
Pages |
205408 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000587595800007 |
Publication Date |
2020-11-09 |
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 |
Impact Factor |
3.7 |
Times cited |
9 |
Open Access |
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Notes |
; The authors acknowledge funding from National Sciences and Engineering Research Council (NSERC) Discovery Grant No. RGPIN-2016-06717. We also acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) through QC2DM Strategic Project No. STPGP 521420. P.H. thanks uOttawa Research Chair in Quantum Theory of Materials for support. P.P. acknowledges partial financial support from National Science Center (NCN), Poland, Grant Maestro No. 2014/14/A/ST3/00654, and calculations were performed in theWroclaw Center for Networking and Supercomputing. H.S. acknowledges financial support from TUBITAK under Project No. 117F095 and from Turkish Academy of Sciences under the GEBIP program. Our computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:173525 |
Serial |
6584 |
Permanent link to this record |
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Author |
Van der Donck, M.; Zarenia, M.; Peeters, F.M. |
Title |
Reply to “Comment on `Excitons, trions, and biexcitons in transition-metal dichalcogenides: Magnetic-field dependence'” |
Type |
Editorial |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
12 |
Pages |
127402 |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
Abstract |
In the Comment, the authors state that the separation of the relative and center of mass variables in our work is not correct. Here we point out that there is a typographical error, i.e., qi instead of -e, in two of our equations which, when corrected, makes the Comment redundant. Within the ansatzes mentioned in our paper all our results are correct, in contrast to the claims of the Comment. |
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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 |
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Wos |
000519990800011 |
Publication Date |
2020-03-18 |
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 |
Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:167680 |
Serial |
6594 |
Permanent link to this record |
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Author |
Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M. |
Title |
Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
13 |
Pages |
134102-134109 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity. |
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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 |
000524531900001 |
Publication Date |
2020-04-09 |
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 |
Impact Factor |
3.7 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168554 |
Serial |
6602 |
Permanent link to this record |
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Author |
Zhang, L.; Zhang, Y.-Y.; Zha, G.-Q.; Milošević, M.V.; Zhou, S.-P. |
Title |
Skyrmionic chains and lattices in s plus id superconductors |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
6 |
Pages |
064501 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report characteristic vortex configurations in s + id superconductors with time-reversal symmetry breaking, exposed to magnetic field. A vortex in the s + id state tends to have an opposite phase winding between s- and d-wave condensates. We find that this peculiar feature together with the competition between s- and d-wave symmetry results in three distinct classes of vortical configurations. When either s or d condensate absolutely dominates, vortices form a conventional lattice. However, when one condensate is relatively dominant, vortices organize in chains that exhibit skyrmionic character, separating the chiral components of the s +/- id order parameter into domains within and outside the chain. Such skyrmionic chains are found stable even at high magnetic field. When s and d condensates have comparable strength, vortices split cores in two chiral components to form full-fledged skyrmions, i.e., coreless topological structures with an integer topological charge, organized in a lattice. We provide characteristic magnetic field distributions of all states, enabling their identification in, e.g., scanning Hall probe and scanning SQUID experiments. These unique vortex states are relevant for high-T-c cuprate and iron-based superconductors, where the relative strength of competing pairing symmetries is expected to be tuned by temperature and/or doping level, and can help distinguish s + is and s + id superconducting phases. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000510745600005 |
Publication Date |
2020-02-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
7 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with Yong-Ping Zhang. This research was supported by the National Natural Science Foundation of China under Grants No. 61571277 and No. 61771298. L.-F.Z. and M.V.M. acknowledge support from Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:166507 |
Serial |
6605 |
Permanent link to this record |
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Author |
Menezes, R.M.; de Souza Silva, C.C.; Milošević, M.V. |
Title |
Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
21 |
Pages |
214429-9 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
High tunability of two-dimensional magnetic materials (by strain, gating, heterostructuring, or otherwise) provides unique conditions for studying versatile magnetic properties and controlling emergent magnetic phases. Expanding the scope of achievable magnetic phenomena in such materials is important for both fundamental and technological advances. Here we perform atomistic spin-dynamics simulations to explore the (chiral) magnetic phases of atomic monolayers in the limit of suppressed first-neighbors exchange interaction. We report the rich phase diagram of exotic magnetic configurations, obtained for both square and honeycomb lattice symmetries, comprising coexistence of ferromagnetic and antiferromagnetic spin cycloids, as well as multiple types of magnetic skyrmions. We perform a minimum-energy path analysis for the skyrmion collapse to evaluate the stability of such topological objects and reveal that magnetic monolayers could be good candidates to host the antiferromagnetic skyrmions that are experimentally evasive to date. |
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 |
000540910100002 |
Publication Date |
2020-06-18 |
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 |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE (under Grant No. APQ-0198-1.05/14), CAPES, and CNPq. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:170176 |
Serial |
6610 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Peeters, F.M. |
Title |
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
15 |
Pages |
155205-155208 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient. |
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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 |
000528507900003 |
Publication Date |
2020-04-24 |
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 |
Impact Factor |
3.7 |
Times cited |
66 |
Open Access |
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Notes |
; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:169566 |
Serial |
6614 |
Permanent link to this record |
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Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Liu, J.; Van Duppen, B.; Peeters, F.M. |
Title |
Terahertz optical Hall effect in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
24 |
Pages |
245412-12 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of proximity-induced interactions such as Rashba spin-orbit coupling (SOC) and exchange interaction on the electronic and optical properties of n-type monolayer (ML) MoS2 is investigated. We predict and demonstrate that the Rashba SOC can induce an in-plane spin splitting with terahertz (THz) energy, while the exchange interaction lifts the energy degeneracy in different valleys. Thus, spin polarization can be achieved in an n-type ML MoS2 and valley Hall or optical Hall effect can be observed using linearly polarized THz radiation. In such a case, the transverse optical conductivity sigma(xy) (omega) results from spin-flip transition within spin-split conduction bands and from the fact that contributions from electrons with different spin orientations in different valleys can no longer be canceled out. Interestingly, we find that for fixed effective Zeeman field (or exchange interaction) the lowest spin-split conduction band in ML MoS2 can be tuned from one in the K valley to another one in the K' valley by varying the Rashba parameter lambda(R). Therefore, by changing lambda(R) we can turn the sign of the spin polarization and Im sigma(xy) (omega) from positive to negative. Moreover, we find that the dominant contribution of the selection rules to sigma(xx)(omega) is from electrons in the K valley and to sigma(xy) (omega) is from electrons in the K' valley. These important and interesting theoretical findings can be helpful to experimental observation of the optical Hall effect in valleytronic systems using linearly polarized THz radiation fields. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000538715500011 |
Publication Date |
2020-06-09 |
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 |
Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. U1930116, No. U1832153, and No. 11574319) and the Center of Science and Technology of Hefei Academy of Science (Grant No. 2016FXZY002). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:170206 |
Serial |
6622 |
Permanent link to this record |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
6 |
Pages |
060503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
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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 |
000562320700001 |
Publication Date |
2020-08-25 |
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 |
Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
Permanent link to this record |
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Author |
Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R. |
Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000568994800005 |
Publication Date |
2020-09-14 |
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 |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M. |
Title |
Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
8 |
Pages |
085417-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)]. |
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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 |
000515659700007 |
Publication Date |
2020-02-26 |
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 |
Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:167760 |
Serial |
6640 |
Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M.; Peeters, F.M. |
Title |
Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
16 |
Pages |
165407-165408 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain. |
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 |
000523630200012 |
Publication Date |
2020-04-06 |
Series Editor |
|
Series Title |
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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 |
27 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168560 |
Serial |
6643 |
Permanent link to this record |
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|
Author |
Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A. |
Title |
Single femtosecond laser pulse excitation of individual cobalt nanoparticles |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
20 |
Pages |
205418 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets. |
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 |
000589602000005 |
Publication Date |
2020-11-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
EMAT @ emat @c:irua:174273 |
Serial |
6669 |
Permanent link to this record |
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Author |
Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. |
Title |
Band flattening in buckled monolayer graphene |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
24 |
Pages |
245427 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. |
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 |
000602844600007 |
Publication Date |
2020-12-28 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
27 |
Open Access |
OpenAccess |
Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:175021 |
Serial |
6684 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014432 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
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 |
000609012000002 |
Publication Date |
2021-01-20 |
Series Editor |
|
Series Title |
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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 |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
Permanent link to this record |
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Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
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 |
000606969400002 |
Publication Date |
2021-01-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
Permanent link to this record |
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|
Author |
Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M. |
Title |
Optoelectronic properties of confined water in angstrom-scale slits |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
23 |
Pages |
235406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water. |
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 |
000595856100004 |
Publication Date |
2020-12-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
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 |
|
Notes |
; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:175051 |
Serial |
6695 |
Permanent link to this record |
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Author |
Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. |
Title |
Reversible ratchet effects in a narrow superconducting ring |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices. |
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 |
000604821500003 |
Publication Date |
2021-01-05 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:174984 |
Serial |
6697 |
Permanent link to this record |
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Author |
Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M. |
Title |
Confinement and edge effects on atomic collapse in graphene nanoribbons |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
3 |
Pages |
035426 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610779200008 |
Publication Date |
2021-01-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176585 |
Serial |
6719 |
Permanent link to this record |
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Author |
Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. |
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 |
Volume |
103 |
Issue |
12 |
Pages |
125418 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
000646179300003 |
Publication Date |
2021-03-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; |
Approved |
Most recent IF: 3.836 |
Call Number |
CMT @ cmt @c:irua:177506 |
Serial |
6756 |
Permanent link to this record |
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Author |
Cunha, S.M.; de Costa, D.R.; Pereira Jr, J.M.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M. |
Title |
Band-gap formation and morphing in alpha-T-3 superlattices |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
104 |
Issue |
11 |
Pages |
115409 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000696091600003 |
Publication Date |
2021-09-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:181544 |
Serial |
6972 |
Permanent link to this record |
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Author |
Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
Series Editor |
|
Series Title |
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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 |
3 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:186387 |
Serial |
6977 |
Permanent link to this record |
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Author |
Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
Not_Open_Access: Available from 06.07.2202 |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:186514 |
Serial |
6991 |
Permanent link to this record |
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|
Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
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 |
Volume |
103 |
Issue |
23 |
Pages |
235406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
Permanent link to this record |
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Author |
Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M. |
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 |
Volume |
104 |
Issue |
3 |
Pages |
035401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000669002000003 |
Publication Date |
2021-07-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179704 |
Serial |
6997 |
Permanent link to this record |
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|
|
Author |
Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E. |
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 |
Volume |
103 |
Issue |
19 |
Pages |
195438 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000655902600004 |
Publication Date |
2021-05-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
78 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179050 |
Serial |
7000 |
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. |
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 |
Volume |
103 |
Issue |
22 |
Pages |
224514 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
|
Language |
|
Wos |
000687246200001 |
Publication Date |
2021-06-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:181714 |
Serial |
7002 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Mogulkoc, Y.; Akgenc, B.; Mogulkoc, A.; Peeters, F.M. |
Title |
Prediction of monoclinic single-layer Janus Ga₂ Te X (X = S and Se) : strong in-plane anisotropy |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
104 |
Issue |
4 |
Pages |
045425 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity. |
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 |
000678811100007 |
Publication Date |
2021-07-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:180404 |
Serial |
7013 |
Permanent link to this record |
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Author |
Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N. |
Title |
Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
24 |
Pages |
245133 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence. |
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 |
|
Language |
|
Wos |
000664450500002 |
Publication Date |
2021-06-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179664 |
Serial |
7015 |
Permanent link to this record |
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|
Author |
Man, L.F.; Xu, W.; Xiao, Y.M.; Wen, H.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
Title |
Terahertz magneto-optical properties of graphene hydrodynamic electron liquid |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
104 |
Issue |
12 |
Pages |
125420 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The discovery of the hydrodynamic electron liquid (HEL) in graphene [D. Bandurin et al., Science 351, 1055 (2016) and J. Crossno et al., Science 351, 1058 (2016)] has marked the birth of the solid-state HEL which can be probed near room temperature in a table-top setup. Here we examine the terahertz (THz) magneto-optical (MO) properties of a graphene HEL. Considering the case where the magnetic length l(B) = root h/eB is comparable to the mean-free path l(ee) for electron-electron interaction in graphene, the MO conductivities are obtained by taking a momentum balance equation approach on the basis of the Boltzmann equation. We find that when l(B) similar to l(ee), the viscous effect in a HEL can weaken significantly the THz MO effects such as cyclotron resonance and Faraday rotation. The upper hybrid and cyclotron resonance magnetoplasmon modes omega(+/-) are also obtained through the RPA dielectric function. The magnetoplasmons of graphene HEL at large wave-vector regime are affected by the viscous effect, and results in red-shifts of the magnetoplasmon frequencies. We predict that the viscosity in graphene HEL can affect strongly the magneto-optical and magnetoplasmonic properties, which can be verified experimentally. |
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 |
000704419300004 |
Publication Date |
2021-09-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:182518 |
Serial |
7029 |
Permanent link to this record |
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Author |
Zhang, H.Y.; Xiao, Y.M.; N. Li, Q.; Ding, L.; Van Duppen, B.; Xu, W.; Peeters, F.M. |
Title |
Anisotropic and tunable optical conductivity of a two-dimensional semi-Dirac system in the presence of elliptically polarized radiation |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
105 |
Issue |
11 |
Pages |
115423-115429 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation approach derived from the semiclassical Boltzmann equation. We find that there exists the anisotropic optical absorption induced via both the intra-and interband electronic transition channels in the perpendicular xx and yy directions. Furthermore, we examine the effects of the ellipticity ratio, the temperature, the carrier density, and the band-gap parameter on the optical conductivity of the 2D SD system placed in transverse and vertical directions, respectively. It is shown that the ellipticity ratio, temperature, carrier density, and band-gap parameter can play the important roles in tuning the strength, peak position, and shape of the optical conductivity spectrum. The results obtained from this study indicate that the 2D SD system can be a promising anisotropic and tunable optical and optoelectronic material for applications in innovative 2D optical and optoelectronic devices, which are active in the infrared and terahertz bandwidths. |
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 |
000802810700002 |
Publication Date |
2022-03-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:188660 |
Serial |
7125 |
Permanent link to this record |