| Records |
| Author |
Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. |
| Title |
Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
13 |
Pages |
134301-134301,9 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. |
| 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 |
000302290500001 |
Publication Date |
2012-04-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
Notes  |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
| Permanent link to this record |
| |
|
| |
| Author |
Yampolskii, S.V.; Baelus, B.J.; Peeters, F.M.; Kolá·ek, J. |
| Title |
Vortex charge in mesoscopic superconductors |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
64 |
Issue |
|
Pages |
144511 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000171530000084 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
| Call Number |
UA @ lucian @ c:irua:37282 |
Serial |
3861 |
| Permanent link to this record |
| |
|
| |
| Author |
Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M. |
| Title |
Vortex configurations and critical parameters in superconducting thin films containing antidot arrays: nonlinear Ginzburg-Landau theory |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
74 |
Issue |
17 |
Pages |
Artn 174512 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000242409000118 |
Publication Date |
2006-11-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
97 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
| Call Number |
UA @ lucian @ c:irua:61927 |
Serial |
3862 |
| Permanent link to this record |
| |
|
| |
| Author |
Milošević, M.V.; Peeters, F.M. |
| Title |
Vortex pinning in a superconducting film due to in-plane magnetized ferromagnets of different shapes: th London approximation |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
69 |
Issue |
|
Pages |
104522,1-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000220813500094 |
Publication Date |
2004-03-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
36 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
| Call Number |
UA @ lucian @ c:irua:44986 |
Serial |
3880 |
| Permanent link to this record |
| |
|
| |
| Author |
Baelus, B.J.; Cabral, L.R.E.; Peeters, F.M. |
| Title |
Vortex shells in mesoscopic superconducting disks |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
69 |
Issue |
|
Pages |
064506,1-12 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000220092100067 |
Publication Date |
2004-02-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
94 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
| Call Number |
UA @ lucian @ c:irua:69381 |
Serial |
3883 |
| Permanent link to this record |
| |
|
| |
| Author |
Baelus, B.J.; Kanda, A.; Peeters, F.M.; Ootuka, Y.; Kadowaki, K. |
| Title |
Vortex-state-dependent phase boundary in mesoscopic superconducting disks |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
71 |
Issue |
|
Pages |
140502(R),1-4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000228758700009 |
Publication Date |
2005-04-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
32 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| Call Number |
UA @ lucian @ c:irua:69407 |
Serial |
3884 |
| Permanent link to this record |
| |
|
| |
| Author |
Zhao, H.J.; Misko, V.R.; Peeters, F.M.; Oboznov, V.; Dubonos, S.V.; Grigorieva, I.V. |
| Title |
Vortex states in mesoscopic superconducting squares: formation of vortex shells |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
78 |
Issue |
10 |
Pages |
104517 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We analyze theoretically and experimentally vortex configurations in mesoscopic superconducting squares. Our theoretical approach is based on the analytical solution of the London equation using Green's-function method. The potential-energy landscape found for each vortex configuration is then used in Langevin-type molecular-dynamics simulations to obtain stable vortex configurations. Metastable states and transitions between them and the ground state are analyzed. We present our results of the first direct visualization of vortex patterns in micrometer-sized Nb squares, using the Bitter decoration technique. We show that the filling rules for vortices in squares with increasing applied magnetic field can be formulated, although in a different manner than in disks, in terms of formation of vortex “shells”. |
| 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 |
000259690400093 |
Publication Date |
2008-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
39 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:102608 |
Serial |
3890 |
| Permanent link to this record |
| |
|
| |
| Author |
Baelus, B.J.; Peeters, F.M.; Schweigert, V.A. |
| Title |
Vortex states in superconducting rings |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
61 |
Issue |
14 |
Pages |
9734-9747 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The superconducting state. of a thin superconducting disk with a hole is studied within the, nonlinear Ginzburg-Landau theory in which the demagnetization effect is accurately taken into account. We find that the flux through the hole is not quantized, the superconducting state is stabilized with increasing size of the hole for fixed radius of the disk, and a transition to a multivortex state is found if the disk is sufficiently large. Breaking the circular symmetry through a non-central-location of the hole in the disk favors the multivortex state. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000086441800074 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
78 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2000 IF: NA |
| Call Number |
UA @ lucian @ c:irua:28514 |
Serial |
3892 |
| Permanent link to this record |
| |
|
| |
| Author |
Marmorkos, I.K.; Matulis, A.; Peeters, F.M. |
| Title |
Vortex structure around a magnetic dot in planar superconductors |
Type |
A1 Journal article |
| Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
53 |
Issue |
|
Pages |
2677-2685 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1996TV39300081 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
58 |
Open Access |
|
| Notes |
|
Approved |
INSTRUMENTS & INSTRUMENTATION 31/56 Q3 # NUCLEAR SCIENCE & TECHNOLOGY 9/32 Q2 # PHYSICS, PARTICLES & FIELDS 24/28 Q4 # SPECTROSCOPY 28/43 Q3 # |
| Call Number |
UA @ lucian @ c:irua:15804 |
Serial |
3893 |
| Permanent link to this record |
| |
|
| |
| Author |
Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M. |
| Title |
Vortex structure of thin mesoscopic disks in the presence of an inhomogeneous magnetic field |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
66 |
Issue |
|
Pages |
024515,1-19 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000177338400110 |
Publication Date |
2002-07-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
54 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
| Call Number |
UA @ lucian @ c:irua:44981 |
Serial |
3895 |
| Permanent link to this record |
| |
|
| |
| Author |
Baelus, B.J.; Sun, D.; Peeters, F.M. |
| Title |
Vortex structures in mesoscopic superconducting spheres |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
75 |
Issue |
|
Pages |
174523,1-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000246890500136 |
Publication Date |
2007-05-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
| Call Number |
UA @ lucian @ c:irua:69648 |
Serial |
3896 |
| Permanent link to this record |
| |
|
| |
| Author |
Yampolskii, S.V.; Peeters, F.M. |
| Title |
Vortex styructure of thin mesoscopic disks with enhanced superconductivity |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
62 |
Issue |
|
Pages |
9663-9674 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000089830500063 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
61 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2000 IF: NA |
| Call Number |
UA @ lucian @ c:irua:34354 |
Serial |
3897 |
| Permanent link to this record |
| |
|
| |
| Author |
Chen, Y.; Doria, M.M.; Peeters, F.M. |
| Title |
Vortices in a mesoscopic cone: a superconducting tip in the presence of an applied field |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
77 |
Issue |
|
Pages |
054511,1-13 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000253764000095 |
Publication Date |
2008-02-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
19 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:69628 |
Serial |
3900 |
| Permanent link to this record |
| |
|
| |
| Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
| Title |
Water on graphene: hydrophobicity and dipole moment using density functional theory |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
79 |
Issue |
23 |
Pages |
235440,1-235440,5 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000267699500147 |
Publication Date |
2009-06-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
292 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
| Call Number |
UA @ lucian @ c:irua:77693 |
Serial |
3904 |
| Permanent link to this record |
| |
|
| |
| Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Szafran, B. |
| Title |
Wave packet dynamics in semiconductor quantum rings of finite width |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
80 |
Issue |
12 |
Pages |
125331,1-125331,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The time evolution of a wave packet injected into a semiconductor quantum ring is investigated in order to obtain the transmission and reflection probabilities. Within the effective-mass approximation, the time-dependent Schrödinger equation is solved for a system with nonzero width of the ring and leads and finite potential-barrier heights, where we include smooth lead-ring connections. In the absence of a magnetic field, an analysis of the projection of the wave function over the different subband states shows that when the injected wave packet is within a single subband, the junction can scatter this wave packet into different subbands but remarkably at the second junction the wave packet is scattered back into the subband state of the incoming wave packet. If a magnetic field is applied perpendicularly to the ring plane, transmission and reflection probabilities exhibit Aharonov-Bohm (AB) oscillations and the outgoing electrons may end up in different subband states from those of the incoming electrons. Localized impurities, placed in the ring arms, influence the AB oscillation period and amplitude. For a single impurity or potential barrier of sufficiently strong strength, the period of the AB oscillations is halved while for two impurities localized in diametrically opposite points of the ring, the original AB period is recovered. A theoretical investigation of the confined states and time evolution of wave packets in T wires is also made, where a comparison between this system and the lead-ring junction is drawn. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000270383300098 |
Publication Date |
2009-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
| Call Number |
UA @ lucian @ c:irua:79231 |
Serial |
3906 |
| Permanent link to this record |
| |
|
| |
| Author |
Mayrock, O.; Wünsche, H.-J.; Henneberger, F.; Riva, C.; Schweigert, V.A.; Peeters, F.M. |
| Title |
Weakly localized biexcitons in quantum wells |
Type |
A1 Journal article |
| Year |
1999 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
60 |
Issue |
|
Pages |
5582-5589 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000082478600068 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 1999 IF: NA |
| Call Number |
UA @ lucian @ c:irua:27009 |
Serial |
3912 |
| Permanent link to this record |
| |
|
| |
| Author |
Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M. |
| Title |
Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
92 |
Issue |
92 |
Pages |
155113 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000362493400002 |
Publication Date |
2015-10-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:128762 |
Serial |
4188 |
| Permanent link to this record |
| |
|
| |
| Author |
Kang, J.; Horzum, S.; Peeters, F.M. |
| Title |
Heterostructures of graphene and nitrogenated holey graphene: Moire pattern and Dirac ring |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
92 |
Issue |
92 |
Pages |
195419 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Nitrogenated holey graphene (NHG) is a recently synthesized two-dimensional material. In this paper the structural and electronic properties of heterostructures of graphene and NHG are investigated using first-principles and tight-binding calculations. Due to the lattice mismatch between NHG and graphene, the formation of a moire pattern is preferred in the graphene/NHG heterostructure, instead of a lattice-coherent structure. In moire-patterned graphene/NHG, the band gap opening at the K point is negligible, and the linear band dispersion of graphene survives. Applying an electric field modifies the coupling strength between the two atomic layers. The Fermi velocity upsilon(F) is reduced as compared to the one of pristine graphene, and its magnitude depends on the twist angle theta between graphene and NHG: For theta = 0 degrees, upsilon(F) is 30% of that of graphene, and it increases rapidly to a value of 80% with increasing theta. The heterostructure exhibits electron-hole asymmetry in upsilon(F), which is large for small theta. In NHG encapsulated between two graphene layers, a “Dirac ring” appears around the K point. Its presence is robust with respect to the relative stacking of the two graphene layers. These findings can be useful for future applications of graphene/NHG heterostructures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000364998000006 |
Publication Date |
2015-11-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
33 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:130266 |
Serial |
4189 |
| Permanent link to this record |
| |
|
| |
| Author |
Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. |
| Title |
Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
94 |
Issue |
94 |
Pages |
094424 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000383860700004 |
Publication Date |
2016-09-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:137122 |
Serial |
4468 |
| Permanent link to this record |
| |
|
| |
| Author |
Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. |
| Title |
Calculation of binary and ternary metallic immiscible clusters with icosahedral structures |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
|
Issue |
|
Pages |
115415 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000254542800167 |
Publication Date |
2008-03-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:104033 |
Serial |
4517 |
| Permanent link to this record |
| |
|
| |
| Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
| Title |
Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p-type amorphous oxide semiconductors |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
97 |
Issue |
4 |
Pages |
045208 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Amorphous semiconductors are usually characterized by a low charge carrier mobility, essentially related to their lack of long-range order. The development of such material with higher charge carrier mobility is hence challenging. Part of the issue comes from the difficulty encountered by first-principles simulations to evaluate concepts such as the electron effective mass for disordered systems since the absence of periodicity induced by the disorder precludes the use of common concepts derived from condensed matter physics. In this paper, we propose a methodology based on first-principles simulations that partially solves this problem, by quantifying the degree of delocalization of a wave function and of the connectivity between the atomic sites within this electronic state. We validate the robustness of the proposed formalism on crystalline and molecular systems and extend the insights gained to disordered/amorphous InGaZnO4 and Si. We also explore the properties of p-type oxide semiconductor candidates recently reported to have a low effective mass in their crystalline phases [G. Hautier et al., Nat. Commun. 4, 2292 (2013)]. Although in their amorphous phase none of the candidates present a valence band with delocalization properties matching those found in the conduction band of amorphous InGaZnO4, three of the seven analyzed materials show some potential. The most promising candidate, K2Sn2O3, is expected to possess in its amorphous phase a slightly higher hole mobility than the electron mobility in amorphous silicon. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
| Language |
|
Wos |
000423427600005 |
Publication Date |
2018-01-25 |
| 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 @ lucian @ c:irua:149318 |
Serial |
4943 |
| Permanent link to this record |
| |
|
| |
| Author |
Kukhlevsky, S.V.; Mechler, M.; Csapo, L.; Janssens, K.; Samek, O. |
| Title |
Enhanced transmission versus localization of a light pulse by a subwavelength metal slit |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
70 |
Issue |
19 |
Pages |
195428,1-9 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000225477800152 |
Publication Date |
2004-11-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
| Call Number |
UA @ admin @ c:irua:50849 |
Serial |
5604 |
| Permanent link to this record |
| |
|
| |
| Author |
Kukhlevsky, S.V.; Mechler, M.; Csapó, L.; Janssens, K.; Samek, O. |
| Title |
Resonant backward scattering of light by a subwavelength metallic slit with two open sides |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
72 |
Issue |
16 |
Pages |
165421,1-165421,7 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The backward scattering of TM-polarized light by a two-side-open subwavelength slit in a metal film is analyzed. We show that the reflection coefficient versus wavelength possesses a Fabry-Perot-like dependence that is similar to the anomalous behavior of transmission reported in the study [Y. Takakura, Phys. Rev. Lett. 86, 5601 (2001)]. The open slit totally reflects the light at the near-to-resonance wavelengths. In addition, we show that the interference of incident and resonantly backward-scattered light produces in the near-field diffraction zone a spatially localized wave whose intensity is 10103 times greater than the incident wave, but one order of magnitude smaller than the intracavity intensity. The amplitude and phase of the resonant wave at the slit entrance and exit are different from that of a Fabry-Perot cavity. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000232934900123 |
Publication Date |
2005-10-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| Call Number |
UA @ admin @ c:irua:71385 |
Serial |
5815 |
| Permanent link to this record |
| |
|
| |
| 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 |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000610779200008 |
Publication Date |
2021-01-22 |
| 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 |
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 |
| |
|
| |
| 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 |
|
Editor |
|
| Language |
|
Wos |
000696091600003 |
Publication Date |
2021-09-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
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 |
| |
|
| |
| Author |
Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000627548800003 |
Publication Date |
2021-02-26 |
| 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 |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:177607 |
Serial |
6976 |
| Permanent link to this record |
| |
|
| |
| 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 |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000749375200002 |
Publication Date |
2022-01-28 |
| 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 |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:186387 |
Serial |
6977 |
| Permanent link to this record |
| |
|
| |
| 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 |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000742384700001 |
Publication Date |
2022-01-06 |
| 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 |
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 |
| |
|
| |
| Author |
Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. |
| 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 |
| Volume |
105 |
Issue |
1 |
Pages |
014107 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| 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 |
000747398100004 |
Publication Date |
2022-01-24 |
| 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 |
5 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:186388 |
Serial |
6994 |
| Permanent link to this record |
| |
|
| |
| 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 |
|
Editor |
|
| Language |
|
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 |
