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Records |
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Author |
Croitoru, M.D.; Vagov, A.; Shanenko, A.A.; Axt, V.M. |
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Title |
The Cooper problem in nanoscale : enhancement of the coupling due to confinement |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
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Volume |
25 |
Issue |
12 |
Pages |
124001-124005 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In 1956 Cooper demonstrated (1956 Phys. Rev. 104 1189) that, no matter how weak the attraction is, two electrons in three-dimensional (3D) space just above the Fermi sea could be bound. In this work we investigate the influence of confinement on the binding energy of a Cooper pair. We show that confinement-induced modification of the Fermi sea results in a significant increase of the binding energy, when the bottom of an energy subband is very close to the Fermi surface. |
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Publisher |
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Place of Publication |
Bristol |
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Wos |
000311418100004 |
Publication Date |
2012-11-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-2048;1361-6668; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.878 |
Times cited |
9 |
Open Access |
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Notes |
; MDC acknowledges support by the European Community under the Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR). ; |
Approved |
Most recent IF: 2.878; 2012 IF: 2.758 |
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Call Number |
UA @ lucian @ c:irua:105121 |
Serial |
3573 |
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Permanent link to this record |
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Author |
Baelus, B.J.; Peeters, F.M. |
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Title |
The effect of surface defects on the vortex expulsion and penetration in mesoscopic superconducting disks |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physica: C : superconductivity
T2 – 7th International Conference on Materials and Mechanisms of, Superconductive and High Temperature Superconductors, MAY 25-30, 2003, Rio de Janeiro, BRAZIL |
Abbreviated Journal |
Physica C |
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Volume |
408 |
Issue |
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Pages |
543-544 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Within the framework of the nonlinear Ginzburg-Landau theory we investigate how the vortex expulsion and penetration fields are influenced by the presence of surface defects in superconducting disks with zero thickness. We studied different types and sizes of defects. (C) 2004 Elsevier B.V. All rights reserved. |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000224051700228 |
Publication Date |
2004-08-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.404; 2004 IF: 1.072 |
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Call Number |
UA @ lucian @ c:irua:102759 |
Serial |
3576 |
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Permanent link to this record |
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Author |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
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Title |
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
14 |
Issue |
4 |
Pages |
1463-1467 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. |
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Place of Publication |
Cambridge |
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Wos |
000298754500018 |
Publication Date |
2011-11-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
67 |
Open Access |
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Notes |
; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
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Call Number |
UA @ lucian @ c:irua:96266 |
Serial |
3578 |
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Permanent link to this record |
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Author |
Milošević, M.V.; Geurts, R. |
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Title |
The Ginzburg-Landau theory in application |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
470 |
Issue |
19 |
Pages |
791-795 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A numerical approach to GinzburgLandau (GL) theory is demonstrated and we review its applications to several examples of current interest in the research on superconductivity. This analysis also shows the applicability of the two-dimensional approach to thin superconductors and the re-defined effective GL parameter κ. For two-gap superconductors, the conveniently written GL equations directly show that the magnetic behavior of the sample depends not just on the GL parameter of two bands, but also on the ratio of respective coherence lengths. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
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Language |
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Wos |
000282454400020 |
Publication Date |
2010-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
66 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 1.404; 2010 IF: 1.415 |
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Call Number |
UA @ lucian @ c:irua:85033 |
Serial |
3583 |
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Permanent link to this record |
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Author |
Doria, M.M.; de Romaguera, A.R.C.; Peeters, F.M. |
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Title |
The ground states of the two-component order parameter superconductor |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
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Volume |
92 |
Issue |
1 |
Pages |
17004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We show that in presence of an applied external field the two-component order parameter superconductor falls in two categories of ground states, namely, in the traditional Abrikosov ground state or in a new ground state fitted to describe a superconducting layer with texture, that is, patched regions separated by a phase difference of pi. The existence of these two kinds of ground states follows from the sole assumption that the total supercurrent is the sum of the two individual supercurrents and is independent of any consideration about the free energy expansion. Uniquely defined relations between the current density and the superfluid density hold for these two ground states, which also determine the magnetization in terms of average values of the order parameters. Because these ground-state conditions are also Bogomolny equations we construct the free energy for the two-component superconductor which admits the Bogomolny solution at a special coupling value. Copyright (C) EPLA, 2010 |
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Place of Publication |
Paris |
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Language |
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Wos |
000284469900027 |
Publication Date |
2010-10-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0295-5075;1286-4854; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.957 |
Times cited |
8 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 1.957; 2010 IF: 2.753 |
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Call Number |
UA @ lucian @ c:irua:95558 |
Serial |
3584 |
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Permanent link to this record |
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Author |
Komendová, L.; Shanenko, A.A.; Milošević, M.V.; Peeters, F.M. |
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Title |
The healing lengths in two-band superconductors in extended Ginzburg-Landau theory |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
479 |
Issue |
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Pages |
126-129 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the vortex profiles in two-gap superconductors using the extended Ginzburg-Landau theory. The results shed more light on the disparity between the effective length scales in two bands. We compare the behavior expected from the standard Ginzburg-Landau theory with this new approach, and find good qualitative agreement in the case of LiFeAs. (C) 2011 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000308580600029 |
Publication Date |
2012-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-INSTANS network. ; |
Approved |
Most recent IF: 1.404; 2012 IF: 0.718 |
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Call Number |
UA @ lucian @ c:irua:101871 |
Serial |
3585 |
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Permanent link to this record |
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Author |
Bussmann-Holder, A.; Michel, K.H. |
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Title |
The isotope effect in hydrogen-bonded systems |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 – 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 |
Abbreviated Journal |
Int J Mod Phys B |
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Volume |
12 |
Issue |
29-31 |
Pages |
3406-3408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Singapore |
Editor |
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Language |
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Wos |
000079114500104 |
Publication Date |
2003-10-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0217-9792;1793-6578; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
0.736 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
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Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
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Permanent link to this record |
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Author |
Mukhopadhyay, S.; Peeters, F.M. |
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Title |
The pinning effect in a parabolic quantum dot |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
14 |
Issue |
34 |
Pages |
8005-8010 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using improved Wigner-Brillouin perturbation theory we study resonant electron-phonon interaction in a semiconductor quantum dot. We predict pinning of the excited energy levels to the ground state level plus one optical phonon as a function of the strength of the confinement potential. This effect should be observable through optical spectroscopic measurements. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000178051800022 |
Publication Date |
2002-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2002 IF: 1.775 |
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Call Number |
UA @ lucian @ c:irua:102824 |
Serial |
3591 |
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Permanent link to this record |
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Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000349616400080 |
Publication Date |
2015-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
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Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
c:irua:123218 |
Serial |
3592 |
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Permanent link to this record |
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Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
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Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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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 |
000353695400010 |
Publication Date |
2015-03-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1815-2406;1991-7120; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
Serial |
3593 |
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Permanent link to this record |
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Author |
Chu, D.P.; Peeters, F.M.; Kolodinski, S.; Roca, E. |
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Title |
Theoretical investigation of CoSi2/Si1-xGex detectors: influence of a Si tunneling barrier on the electro-optical characteristics |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
79 |
Issue |
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Pages |
1151-1156 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1996TQ77500084 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.183 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:15801 |
Serial |
3606 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000220551600040 |
Publication Date |
2004-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.35 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
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Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
66 |
Issue |
16 |
Pages |
165425-165425,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000179286400135 |
Publication Date |
2002-10-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2002 IF: NA |
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Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
246 |
Issue |
11/12 |
Pages |
2802-2805 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000272904100091 |
Publication Date |
2009-11-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2009 IF: 1.150 |
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Call Number |
UA @ lucian @ c:irua:80673 |
Serial |
3609 |
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Permanent link to this record |
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Author |
Mlinar, V.; Schliwa, A.; Bimberg, D.; Peeters, F.M. |
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Title |
Theoretical study of electronic and optical properties of inverted GaAs/AlxGa1-xAs quantum dots with smoothed interfaces in an external magnetic field |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
75 |
Issue |
|
Pages |
205308,1-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000246890900065 |
Publication Date |
2007-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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Call Number |
UA @ lucian @ c:irua:69652 |
Serial |
3610 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M. |
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Title |
Theoretical study of electronic transport properties of a graphene-silicene bilayer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
225101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable. (C) 2015 AIP Publishing LLC. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000356176100040 |
Publication Date |
2015-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
10 |
Open Access |
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Notes |
; H. B. and F. M. P. acknowledge support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR Projects. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127075 |
Serial |
3611 |
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Permanent link to this record |
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Author |
Mlinar, V.; Peeters, F.M. |
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Title |
Theoretical study of InAs/GaAs quantum dots grown on [11k] substrates in the presence of a magnetic field |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Microelectronics journal |
Abbreviated Journal |
Microelectron J |
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Volume |
37 |
Issue |
12 |
Pages |
1427-1429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Luton |
Editor |
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Language |
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Wos |
000242907400002 |
Publication Date |
2006-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-2692; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.163 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.163; 2006 IF: 0.651 |
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Call Number |
UA @ lucian @ c:irua:62325 |
Serial |
3612 |
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Permanent link to this record |
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Author |
Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. |
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Title |
Theoretical study of the stable states of small carbon clusters Cn (n=210) |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
23 |
Pages |
235433,1-235433,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000262245400119 |
Publication Date |
2008-12-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:76006 |
Serial |
3613 |
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Permanent link to this record |
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Author |
Michel, K.H.; Nikolaev, A.V.; Verberck, B. |
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Title |
Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs |
Type |
H1 Book chapter |
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Year |
2001 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
s.l. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
462-465 |
Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:36883 |
Serial |
3614 |
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Permanent link to this record |
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Author |
Michel, K.H.; Nikolaev, A.V. |
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Title |
Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
85 |
Issue |
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Pages |
3197-3200 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000089807800033 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 2000 IF: 6.462 |
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Call Number |
UA @ lucian @ c:irua:34339 |
Serial |
3615 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
80 |
Issue |
22 |
Pages |
224301,1-224301,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000273228500045 |
Publication Date |
2009-12-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
96 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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Call Number |
UA @ lucian @ c:irua:80576 |
Serial |
3616 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
248 |
Issue |
11 |
Pages |
2720-2723 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000297517100069 |
Publication Date |
2011-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
13 |
Open Access |
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Notes |
; Discussions with G. Heger, B. Partoens and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2011 IF: 1.316 |
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Call Number |
UA @ lucian @ c:irua:94034 |
Serial |
3618 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals. |
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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 |
000301646000006 |
Publication Date |
2012-03-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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Notes |
; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
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Permanent link to this record |
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Author |
Symons, D.M.; Peeters, F.M.; Lakrimi, M.; Khym, S.; Portal, J.C.; Mason, N.J.; Nicholas, R.J.; Walker, P.J. |
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Title |
Theory of the band mixing induced negative magnetoresistance in broken gap superlattices |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
2 |
Issue |
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Pages |
353-357 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000075383500074 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.221; 1998 IF: NA |
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Call Number |
UA @ lucian @ c:irua:24183 |
Serial |
3620 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of the elastic constants of graphite and graphene |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
245 |
Issue |
10 |
Pages |
2177-2180 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000260581800066 |
Publication Date |
2008-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
47 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2008 IF: 1.166 |
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Call Number |
UA @ lucian @ c:irua:75660 |
Serial |
3621 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of the evolution of phonon spectra and elastic constants from graphene to graphite |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
8 |
Pages |
085424,1-085424,17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000259406900106 |
Publication Date |
2008-08-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
72 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:76527 |
Serial |
3622 |
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Permanent link to this record |
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Author |
Badalian, S.M.; Ibrahim, I.S.; Peeters, F.M. |
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Title |
Theory of the magneto-transport in a nonplanar two dimensional electron gas |
Type |
P3 Proceeding |
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Year |
1997 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
327-330 |
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Keywords |
P3 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:19304 |
Serial |
3623 |
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Permanent link to this record |
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Author |
Riva, C.; Peeters, F.M.; Varga, K. |
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Title |
Theory of trions in quantum wells |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physica. E: Low-dimensional systems and nanostructures
T2 – 14th International Conference on the Electronic Properties of, Two-Dimensional Systems, JUL 30-AUG 03, 2001, PRAGUE, CZECH REPUBLIC |
Abbreviated Journal |
Physica E |
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Volume |
12 |
Issue |
1-4 |
Pages |
543-545 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the energy levels of the negatively and positively charged excitons (also called trions) in a 200 Angstrom wide GaAs quantum well in the presence of a perpendicular magnetic field. A comparison is made with the experimental results of Glasberg et al. (Phys. Rev. B. 59 (1999) R10 425) and of Yusa et al. (cond-mat/0103505). (C) 2002 Elsevier Science B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000175206300134 |
Publication Date |
2002-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.221; 2002 IF: 1.107 |
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Call Number |
UA @ lucian @ c:irua:103903 |
Serial |
3624 |
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Permanent link to this record |
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Author |
Neek-Amal, M.; Xu, P.; Schoelz, J.K.; Ackerman, M.L.; Barber, S.D.; Thibado, P.M.; Sadeghi, A.; Peeters, F.M. |
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Title |
Thermal mirror buckling in freestanding graphene locally controlled by scanning tunnelling microscopy |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
5 |
Issue |
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Pages |
4962 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in these pursuits has been achieved using several advanced techniques such as scanning tunnelling microscopy. The electrostatic forces induced through a bias voltage (or gate voltage) were used to manipulate the interaction of freestanding graphene with a tip (substrate). Such forces can cause large movements and sudden changes in curvature through mirror buckling. Here we explore an alternative mechanism, thermal load, to control the curvature of graphene. We demonstrate thermal mirror buckling of graphene by scanning tunnelling microscopy and large-scale molecular dynamic simulations. The negative thermal expansion coefficient of graphene is an essential ingredient in explaining the observed effects. This new control mechanism represents a fundamental advance in understanding the influence of temperature gradients on the dynamics of freestanding graphene and future applications with electro-thermal-mechanical nanodevices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000342984800018 |
Publication Date |
2014-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
36 |
Open Access |
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Notes |
; Financial support for this study was provided, in part, by the Office of Naval Research under grant N00014-10-1-0181, the National Science Foundation under grant DMR-0855358, the EU-Marie Curie IIF postdoc Fellowship/299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. has also been supported partially by BOF project of University of Antwerp number 28033. ; |
Approved |
Most recent IF: 12.124; 2014 IF: 11.470 |
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Call Number |
UA @ lucian @ c:irua:121121 |
Serial |
3628 |
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Permanent link to this record |
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Author |
Singh, S.K.; Srinivasan, S.G.; Neek-Amal, M.; Costamagna, S.; van Duin, A.C.T.; Peeters, F.M. |
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Title |
Thermal properties of fluorinated graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
10 |
Pages |
104114-104116 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114 |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000316933500002 |
Publication Date |
2013-03-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
80 |
Open Access |
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Notes |
; M.N.-A. is supported by the EU-Marie Curie IIF postdoc Fellowship/299855. This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. S. G. S. and A.C.T.vD. acknowledge support by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-10-1-0563. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108495 |
Serial |
3629 |
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Permanent link to this record |