Records |
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Monarkha, Y.P.; Peeters, F.M. |
Title |
Nonlinear-cold-quantum magnetotransport in a nondegenerate two-dimensional electron gas |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
Volume |
34 |
Issue |
|
Pages |
611-616 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Paris |
Editor |
|
Language |
|
Wos |
A1996UT81900010 |
Publication Date |
2003-12-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.095 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
Call Number |
UA @ lucian @ c:irua:15796 |
Serial |
2351 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Monarkha, Y.P.; Peeters, F.M.; Sokolov, S.S. |
Title |
Edge excitations of a 2D electron solid in a magnetic field |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
9 |
Issue |
|
Pages |
1537-1545 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
A1997WK00500016 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 1997 IF: 1.479 |
Call Number |
UA @ lucian @ c:irua:19294 |
Serial |
787 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Monarkha, Y.P.; Shirahama, K.; Kono, K.; Peeters, F.M. |
Title |
Nonlinear quantum magnetotransport in a strongly correlated two-dimensional electron liquid |
Type |
A1 Journal article |
Year |
1998 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
58 |
Issue |
|
Pages |
3762-3776 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000075616800057 |
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 |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 1998 IF: NA |
Call Number |
UA @ lucian @ c:irua:24163 |
Serial |
2354 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V. |
Title |
McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
109 |
Issue |
9 |
Pages |
094507-94511 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001199651500001 |
Publication Date |
2024-03-11 |
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 |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.7; 2024 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:205491 |
Serial |
9158 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Mukhopadhyay, S.; Peeters, F.M. |
Title |
The pinning effect in a parabolic quantum dot |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
14 |
Issue |
34 |
Pages |
8005-8010 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000178051800022 |
Publication Date |
2002-09-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2002 IF: 1.775 |
Call Number |
UA @ lucian @ c:irua:102824 |
Serial |
3591 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Munarin, F.F.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
Title |
Ground state and normal-mode spectra of a two-dimensional system of dipole particles confined in a parabolic trap |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
Volume |
78 |
Issue |
3 Part 1 |
Pages |
031405-31412 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The ordered configurations of a monolayer of interacting magnetic dipoles confined in a circular parabolic potential are investigated as a function of the dipole moment of the particles. Despite the circular confinement, we find very asymmetric ordered structures like chains and Y-shaped configurations when a magnetic field is applied parallel to the plane of the particles. The normal-mode spectrum of the particles and its dependence on the magnetic field and the strength of the dipole moment of the particles are studied. The vibrational and rotational modes of the spectrum, which are associated with the stability of the system, are investigated in detail. The number of particles is varied and we found different ordering of the particles for different values of the dipole moment and the magnetic field. A ring structure with a large number of particles is observed for high values of the dipole moment of the particles. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
|
Language |
|
Wos |
000259682700057 |
Publication Date |
2008-09-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.366; 2008 IF: 2.508 |
Call Number |
UA @ lucian @ c:irua:103084 |
Serial |
1382 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Munarin, F.F.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
Title |
Molecular states of two vertically coupled systems of classical charged particles confined by a Coulomb potential |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
76 |
Issue |
|
Pages |
035336,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000248500800111 |
Publication Date |
2007-07-26 |
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 |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
Call Number |
UA @ lucian @ c:irua:69657 |
Serial |
2184 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Munarin, F.F.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
Title |
Hysteresis and reentrant melting of a self-organized system of classical particles confined in a parabolic trap |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
Volume |
77 |
Issue |
|
Pages |
031608,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000254539700087 |
Publication Date |
2008-04-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.366; 2008 IF: 2.508 |
Call Number |
UA @ lucian @ c:irua:69640 |
Serial |
1544 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Muñoz, W.A.; Covaci, L.; Peeters, F.M. |
Title |
Superconducting current and proximity effect in ABA and ABC multilayer graphene Josephson junctions |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
88 |
Issue |
88 |
Pages |
214502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using a numerical tight-binding approach based on the Chebyshev–Bogoliubov–de Gennes method we describe Josephson junctions made of multilayer graphene contacted by top superconducting gates. Both Bernal (ABA) and rhombohedral (ABC) stacking are considered and we find that the type of stacking has a strong effect on the proximity effect and the supercurrent flow. For both cases the pair amplitude shows a polarization between dimer and nondimer atoms, being more pronounced for rhombohedral stacking. Even though the proximity effect in nondimer sites is enhanced when compared to single-layer graphene, we find that the supercurrent is suppressed. The spatial distribution of the supercurrent shows that for Bernal stacking the current flows only in the topmost layers while for rhombohedral stacking the current flows throughout the whole structure. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000328569900004 |
Publication Date |
2013-12-02 |
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 |
4 |
Open Access |
|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
CMT @ cmt @ c:irua:128896 |
Serial |
3962 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Muñoz, W.A.; Covaci, L.; Peeters, F.M. |
Title |
Disordered graphene Josephson junctions |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
054506 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000349436500001 |
Publication Date |
2015-02-06 |
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 |
This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:129192 |
Serial |
3961 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Muñoz, W.A.; Covaci, L.; Peeters, F.M. |
Title |
Tight-binding description of intrinsic superconducting correlations in multilayer graphene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
13 |
Pages |
134509-7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using highly efficient GPU-based simulations of the tight-binding Bogoliubov-de Gennes equations we solve self-consistently for the pair correlation in rhombohedral (ABC) and Bernal (ABA) multilayer graphene by considering a finite intrinsic s-wave pairing potential. We find that the two different stacking configurations have opposite bulk/surface behavior for the order parameter. Surface superconductivity is robust for ABC stacked multilayer graphene even at very low pairing potentials for which the bulk order parameter vanishes, in agreement with a recent analytical approach. In contrast, for Bernal stacked multilayer graphene, we find that the order parameter is always suppressed at the surface and that there exists a critical value for the pairing potential below which no superconducting order is achieved. We considered different doping scenarios and find that homogeneous doping strongly suppresses surface superconductivity while nonhomogeneous field-induced doping has a much weaker effect on the superconducting order parameter. For multilayer structures with hybrid stacking (ABC and ABA) we find that when the thickness of each region is small (few layers), high-temperature surface superconductivity survives throughout the bulk due to the proximity effect between ABC/ABA interfaces where the order parameter is enhanced. DOI: 10.1103/PhysRevB.87.134509 |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000317390000006 |
Publication Date |
2013-04-11 |
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 |
37 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:108469 |
Serial |
3660 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Muñoz, W.A.; Covaci, L.; Peeters, F.M. |
Title |
Tight-binding study of bilayer graphene Josephson junctions |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
86 |
Issue |
18 |
Pages |
184505-184507 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using highly efficient simulations of the tight-binding Bogoliubov-de-Gennes model, we solved self-consistently for the pair correlation and the Josephson current in a superconducting-bilayer graphene-superconducting Josephson junction. Different doping levels for the non-superconducting link are considered in the short- and long-junction regimes. Self-consistent results for the pair correlation and superconducting current resemble those reported previously for single-layer graphene except at the Dirac point, where remarkable differences in the proximity effect are found, as well as a suppression of the superconducting current in the long-junction regime. Inversion symmetry is broken by considering a potential difference between the layers and we found that the supercurrent can be switched if the junction length is larger than the Fermi length. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000310840400005 |
Publication Date |
2012-11-07 |
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 |
13 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number |
UA @ lucian @ c:irua:105149 |
Serial |
3661 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Tight-binding model for borophene and borophane |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
97 |
Issue |
12 |
Pages |
125424 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
Language |
|
Wos |
000427983700004 |
Publication Date |
2018-03-21 |
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 |
45 |
Open Access |
|
Notes |
; Discussions with Dr. Vahid Derakhshan and M. A. M. Keshtan are gratefully acknowledged. This paper is supported by the Methusalem program of the Flemish government and the FLAT-ERA Project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:150836UA @ admin @ c:irua:150836 |
Serial |
4987 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Dirac nodal line in bilayer borophene : tight-binding model and low-energy effective Hamiltonian |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
98 |
Issue |
11 |
Pages |
115413 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Bilayer hexagonal borophene, which is bound together through pillars, is a novel topological semimetal. Using density functional theory, we investigate its electronic band structure and show that it is a Dirac material which exhibits a nodal line. A tight-binding model was constructed based on the Slater-Koster approach, which accurately models the electronic spectrum. We constructed an effective four-band model Hamiltonian to describe the spectrum near the nodal line. This Hamiltonian can be used as a new platform to study the new properties of nodal line semimetals. We found that the nodal line is created by edge states and is very robust against perturbations and impurities. Breaking symmetries can split the nodal line, but cannot open a gap. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
Language |
|
Wos |
000443916200007 |
Publication Date |
2018-09-06 |
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 |
3.836 |
Times cited |
19 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government and the graphene FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:153649UA @ admin @ c:irua:153649 |
Serial |
5090 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
254 |
Issue |
|
Pages |
107379-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000541251200030 |
Publication Date |
2020-05-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Machine learning approach to constructing tight binding models for solids with application to BiTeCl |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
21 |
Pages |
215107 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000597311900001 |
Publication Date |
2020-12-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:174380 |
Serial |
6691 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Single-layer structures of a100- and b010-Gallenene : a tight-binding approach |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
28 |
Pages |
15798-15804 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000476603700057 |
Publication Date |
2019-06-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
14 |
Open Access |
|
Notes |
; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:161881 |
Serial |
5427 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
Title |
Electric-field-induced shift of the Mott metal-insulator transition in thin films |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
85 |
Issue |
8 |
Pages |
085110-085110,8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000300240100002 |
Publication Date |
2012-02-14 |
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 |
3 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number |
UA @ lucian @ c:irua:97208 |
Serial |
884 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
Title |
Surface correlation effects in two-band strongly correlated slabs |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
26 |
Issue |
7 |
Pages |
075601-75609 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000330719500009 |
Publication Date |
2014-01-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. One of us (LC) is a postdoctoral fellow of the FWO-Vl. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
Call Number |
UA @ lucian @ c:irua:115723 |
Serial |
3395 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. |
Title |
Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
30 |
Pages |
16417-16422 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000677722700001 |
Publication Date |
2021-07-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000321236400041 |
Publication Date |
2013-06-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Beheshtian, J.; Shayeganfar, F.; Singh, S.K.; Los, J.H.; Peeters, F.M. |
Title |
Spiral graphone and one-sided fluorographene nanoribbons |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
7 |
Pages |
075448-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448 |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000315481800005 |
Publication Date |
2013-02-27 |
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 |
14 |
Open Access |
|
Notes |
; We thank A. Sadeghi, M. R. Ejtehadi, and J. Amini for their useful comments. This work is supported by the ESF EuroGRAPHENE project CONGRAN and the Flemish Science Foundation (FWO-Vl). M.N.-A. is supported by a EU-Marie Curie IIF fellowship program Grant No. 299855. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:107654 |
Serial |
3106 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Covaci, L.; Peeters, F.M. |
Title |
Nanoengineered nonuniform strain in graphene using nanopillars |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
86 |
Issue |
4 |
Pages |
041405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recent experiments showed that nonuniform strain can be produced by depositing graphene over pillars. We employed atomistic calculations to study the nonuniform strain and the induced pseudomagnetic field in graphene on top of nanopillars. By decreasing the distance between the nanopillars a complex distribution for the pseudomagnetic field can be generated. Furthermore, we performed tight-binding calculations of the local density of states (LDOS) by using the relaxed graphene configuration obtained from atomistic calculations. We find that the quasiparticle LDOS are strongly modified near the pillars, both at low energies showing sublattice polarization and at high energies showing shifts of the van Hove singularity. Our study shows that changing the specific pattern of the nanopillars allows us to create a desired shape of the pseudomagnetic field profile while the LDOS maps provide an input for experimental verification by scanning tunneling microscopy. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000306313900001 |
Publication Date |
2012-07-14 |
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 |
51 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1) and the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number |
UA @ lucian @ c:irua:100765 |
Serial |
2255 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Covaci, L.; Shakouri, K.; Peeters, F.M. |
Title |
Electronic structure of a hexagonal graphene flake subjected to triaxial stress |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
88 |
Issue |
11 |
Pages |
115428 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zigzag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that (i) the pseudomagnetic field in strained graphene flakes is not uniform neither in the center nor at the edge of zigzag terminated flakes, (ii) the pseudomagnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, (iii) the pseudomagnetic field increases linearly with strain, for strains lower than 15% but increases nonlinearly beyond it, (iv) the local density of states in the center of the zigzag hexagon exhibits pseudo-Landau levels with broken sublattice symmetry in the zeroth pseudo-Landau level, and in addition there is a shift in the Dirac cone due to strain induced scalar potentials, and (v) there is size effect in pseudomagnetic field. This study provides a realistic model of the electronic properties of inhomogeneously strained graphene where the relaxation of the atomic positions is correctly included together with strain induced modifications of the hopping terms up to next-nearest neighbors. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000324690400008 |
Publication Date |
2013-09-24 |
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 |
46 |
Open Access |
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:111168 |
Serial |
1011 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Buckled circular monolayer graphene : a graphene nano-bowl |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
23 |
Issue |
4 |
Pages |
045002-045002,8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (~0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000286142800003 |
Publication Date |
2010-12-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
Call Number |
UA @ lucian @ c:irua:88043 |
Serial |
259 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Defected graphene nanoribbons under axial compression |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
97 |
Issue |
15 |
Pages |
153118,1-153118,3 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The buckling of defected rectangular graphene nanoribbons when subjected to axial stress with supported boundary conditions is investigated using atomistic simulations. The buckling strain and mechanical stiffness of monolayer graphene decrease with the percentage of randomly distributed vacancies. The elasticity to plasticity transition in the stress-strain curve, at low percentage of vacancies, are found to be almost equal to the buckling strain thresholds and they decrease with increasing percentage of vacancies. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000283216900069 |
Publication Date |
2010-10-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
43 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (WO-Vl) and the Belgian Science Policy (IAP) ; |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
Call Number |
UA @ lucian @ c:irua:85789 |
Serial |
624 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Effect of grain boundary on the buckling of graphene nanoribbons |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
100 |
Issue |
10 |
Pages |
101905-101905,4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573] |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000301655500021 |
Publication Date |
2012-03-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
Call Number |
UA @ lucian @ c:irua:97794 |
Serial |
809 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Graphene nanoribbons subjected to axial stress |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
82 |
Issue |
8 |
Pages |
085432-085432,6 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomistic simulations are used to study the bending of rectangular graphene nanoribbons subjected to axial stress both for free boundary and supported boundary conditions. The shapes of the deformations of the buckled graphene nanoribbons, for small values of the stress, are sine waves where the number of nodal lines depend on the longitudinal size of the system and the applied boundary condition. The buckling strain for the supported boundary condition is found to be independent of the longitudinal size and estimated to be 0.86%. From a calculation of the free energy at finite temperature we find that the equilibrium projected two-dimensional area of the graphene nanoribbon is less than the area of a flat sheet. At the optimum length the boundary strain for the supported boundary condition is 0.48%. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000281065100007 |
Publication Date |
2010-08-20 |
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 |
92 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
Call Number |
UA @ lucian @ c:irua:84583 |
Serial |
1373 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Graphene on boron-nitride : Moiré pattern in the van der Waals energy |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
4 |
Pages |
041909-4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moire pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction. (C) 2014 AIP Publishing LLC. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000331209900028 |
Publication Date |
2014-01-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
61 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A was supported by the EU-Marie Curie IIF postdoctoral Fellowship/299855. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:115802 |
Serial |
1374 |
Permanent link to this record |
|
|
|
Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Neek-Amal, M.; Peeters, F.M. |
Title |
Graphene on hexagonal lattice substrate : stress and pseudo-magnetic field |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
17 |
Pages |
173106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Moire patterns in the pseudo-magnetic field and in the strain profile of graphene (GE) when put on top of a hexagonal lattice substrate are predicted from elasticity theory. The van der Waals interaction between GE and the substrate induces out-of-plane deformations in graphene which results in a strain field, and consequently in a pseudo-magnetic field. When the misorientation angle is about 0.5 degrees, a three-fold symmetric strain field is realized that results in a pseudo-magnetic field very similar to the one proposed by F. Guinea, M. I. Katsnelson, and A. K. Geim [Nature Phys. 6, 30 (2010)]. Our results show that the periodicity and length of the pseudo-magnetic field can be tuned in GE by changing the misorientation angle and substrate adhesion parameters and a considerable energy gap (23 meV) can be obtained due to out-of-plane deformation of graphene which is in the range of recent experimental measurements (20-30 meV). (C) 2014 AIP Publishing LLC. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000336142500066 |
Publication Date |
2014-05-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
14 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:117724 |
Serial |
1375 |
Permanent link to this record |