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	Author	Colomer, J.-F.; Henrard, L.; Launois, P.; Van Tendeloo, G.; Lucas, A.A.; Lambin, P.
	Title	Interpretation of electron diffraction from carbon nanotube bundles presenting precise helicity			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	075408,1-5
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000223716600078	Publication Date	2004-08-20
	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	19	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:54745			Serial	1709
Permanent link to this record



	Author	Colomer, J.-F.; Henrard, L.; Lambin, P.; Van Tendeloo, G.
	Title	Electron diffraction study of small bundles of single-wall carbon nanotubes with unique helicity			Type	A1 Journal article
	Year	2001	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	64	Issue		Pages	125425,1-7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000171244400114	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	31	Open Access
	Notes				Approved	Most recent IF: 3.836; 2001 IF: NA
	Call Number	UA @ lucian @ c:irua:54738			Serial	924
Permanent link to this record



	Author	Clem, J.R.; Mawatari, Y.; Berdiyorov, G.R.; Peeters, F.M.
	Title	Predicted field-dependent increase of critical currents in asymmetric superconducting nanocircuits			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	14	Pages	144511-144511,16
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The critical current of a thin superconducting strip of width W much larger than the Ginzburg-Landau coherence length xi but much smaller than the Pearl length Lambda = 2 lambda(2)/d is maximized when the strip is straight with defect-free edges. When a perpendicular magnetic field is applied to a long straight strip, the critical current initially decreases linearly with H but then decreases more slowly with H when vortices or antivortices are forced into the strip. However, in a superconducting strip containing sharp 90 degrees or 180 degrees turns, the zero-field critical current at H = 0 is reduced because vortices or antivortices are preferentially nucleated at the inner corners of the turns, where current crowding occurs. Using both analytic London-model calculations and time-dependent Ginzburg-Landau simulations, we predict that in such asymmetric strips the resulting critical current can be increased by applying a perpendicular magnetic field that induces a current-density contribution opposing the applied current density at the inner corners. This effect should apply to all turns that bend in the same direction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000302611100004	Publication Date	2012-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	40	Open Access
	Notes	; This research, supported in part by the US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering, was performed in part at the Ames Laboratory, which is operated for the US Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work also was supported in part by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). G.R.B. acknowledges individual support from FWO-Vlaanderen. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98263			Serial	2695
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	Author	Chwiej, T.; Bednarek, S.; Adamowski, J.; Peeters, F.M.
	Title	Broken one-particle symmetry in few-electron coupled quantum dots			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	73	Issue	7	Pages	075422,1-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000235668900113	Publication Date	2006-02-15
	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				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:57003			Serial	257
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	Author	Cheng, J.-P.; McCombe, B.D.; Shi, J.M.; Peeters, F.M.; Devreese, J.T.
	Title	Magnetopolaron effect on shallow donors in GaAs			Type	A1 Journal article
	Year	1993	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	48	Issue		Pages	7910-7914
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	A1993LY66500018	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 0163-1829	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.736	Times cited	46	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:5783			Serial	1925
Permanent link to this record



	Author	Chen, Y.; Shanenko, A.A.; Peeters, F.M.
	Title	Hollow nanocylinder: multisubband superconductivity induced by quantum confinement			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	13	Pages	134523-134523:11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quantization of the transverse electron motion in high-quality superconducting metallic nanowires and nanofilms results in the formation of well-distinguished single-electron subbands. They shift in energy with changing thickness, which is known to cause quantum-size superconducting oscillations. The formation of multiple subbands results in a multigap structure induced by the interplay between quantum confinement and Andreev mechanism. We investigate multisubband superconductivity in a hollow nanocylinder by numerically solving the Bogoliubov-de Gennes equations. When changing the inner radius and thickness of the hollow nanocylinder, we find a crossover from an irregular pattern of quantum-size superconducting oscillations, typical of nanowires, to an almost regular regime, specific for superconducting nanofilms. At this crossover the multigap structure becomes degenerate. The ratio of the critical temperature to the energy gap increases and approaches its bulk value while being reduced by 20-30% due to Andreev-type states driven by quantum confinement in the irregular regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000277207900098	Publication Date	2010-04-26
	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	21	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Interuniversity Attraction Poles Programme, Belgian States, Belgian Science Policy (IAP) and the ESF-AQDJJ network. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:95623			Serial	1481
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	Author	Chen, Y.; Shanenko, A.A.; Peeters, F.M.
	Title	Superconducting transition temperature of Pb nanofilms : impact of thickness-dependent oscillations of the phonon-mediated electron-electron coupling			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	22	Pages	224517-224517,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	To date, several experimental groups reported measurements of the thickness dependence of T-c of atomically uniform single-crystalline Pb nanofilms. The reported amplitude of the T-c oscillations varies significantly from one experiment to another. Here we propose that the reason for this unresolved issue is an interplay of the quantum-size variations in the single-electron density of states with thickness-dependent oscillations in the phonon-mediated electron-electron coupling. Such oscillations in the coupling depend on the substrate material, the quality of the interface, the protection cover, and other details of the fabrication process, changing from one experiment to another. This explains why the available data do not exhibit one-voice consistency about the amplitude of the T-c oscillations. Our analyses are based on a numerical solution of the Bogoliubov-de Gennes equations for a superconducting slab.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000305251300006	Publication Date	2012-06-14
	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	24	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:99076			Serial	3368
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	Author	Chen, Y.; Shanenko, A.A.; Peeters, F.M.
	Title	Vortex anomaly in low-dimensional fermionic condensates : quantum confinement breaks chirality			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	5	Pages	054513-54515
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Chiral fermions are responsible for low-temperature properties of vortices in fermionic condensates, both superconducting (charged) and superfluid (neutral). One of the most striking consequences of this fact is that the core of a single-quantum vortex collapses at low temperatures, T -> 0 (i.e., the Kramer-Pesch effect for superconductors), due to the presence of chiral quasiparticles in the vortex-core region. We show that the situation changes drastically for fermionic condensates confined in quasi-one-dimensional and quasi-two-dimensional geometries. Here quantum confinement breaks the chirality of in-core fermions. As a result, instead of the ultimate shrinking, the core of a single-quantum vortex extends at low temperatures, and the condensate profile surprisingly mimics the multiquantum vortex behavior. Our findings are relevant for nanoscale superconductors, such as recent metallic nanoislands on silicon, and also for ultracold superfluid Fermi gases in cigar-shaped and pancake-shaped atomic traps.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000332396800005	Publication Date	2014-02-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), the Methusalem Program, and the National Science Foundation of China under Grant No. NSFC-11304134. A. A. S. acknowledges the support of Brazilian agencies CNPq and FACEPE (Grant No. APQ-0589-1.05/08). ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:115822			Serial	3850
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	Author	Chen, Y.; Doria, M.M.; Peeters, F.M.
	Title	Vortices in a mesoscopic cone: a superconducting tip in the presence of an applied field			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue		Pages	054511,1-13
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000253764000095	Publication Date	2008-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69628			Serial	3900
Permanent link to this record



	Author	Chaves, A.; Peeters, F.M.; Farias, G.A.; Milošević, M.V.
	Title	Vortex-vortex interaction in bulk superconductors : Ginzburg-Landau theory			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	5	Pages	054516-054516,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vortex-vortex interaction potential in bulk superconductors is calculated within the Ginzburg-Landau (GL) theory and is obtained from a numerical solution of a set of two coupled nonlinear GL differential equations for the vector potential and the superconducting order parameter, where the merger of vortices into a giant vortex is allowed. Further, the interaction potentials between a vortex and a giant vortex and between a vortex and an antivortex are obtained for both type-I and type-II superconductors. Our numerical results agree asymptotically with the analytical expressions for large intervortex separations that are available in the literature. We propose empirical expressions valid over the full interaction range, which are fitted to our numerical data for different values of the GL parameter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000287712100009	Publication Date	2011-02-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	31	Open Access
	Notes	; Discussions with J. S. Andrade Jr. and A. A. Moreira are gratefully acknowledged. This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, the collaborative project CNPq-FWO-Vl, the Belgian Science Policy (IAP), and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:88805			Serial	3899
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	Author	Chaves, A.; Low, T.; Avouris, P.; Çakir, D.; Peeters, F.M.
	Title	Anisotropic exciton Stark shift in black phosphorus			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	155311
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and holes in this system allows one to investigate the Stark effect up to very high ionizing fields, including also the excited states. Our results show that the band anisotropy in black phosphorus becomes evident in the direction-dependent field-induced polarizability of the exciton.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000353459200005	Publication Date	2015-04-27
	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	88	Open Access
	Notes	; Discussions with J. M. Pereira Jr. and J. S. de Souza are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq) through the PQ and Science Without Borders programs, the Flemish Science Foundation (FWO-Vl), the Methusalem programme of the Flemish government, and the Bilateral program (CNPq-FWO) between Flanders and Brazil. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132506			Serial	4141
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	Author	Chaves, A.; Komendová, L.; Milošević, M.V.; Andrade, J.S.; Farias, G.A.; Peeters, F.M.
	Title	Conditions for nonmonotonic vortex interaction in two-band superconductors			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	21	Pages	214523-214523,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We describe a semianalytic approach to the two-band Ginzburg-Landau theory, which predicts the behavior of vortices in two-band superconductors. We show that the character of the short-range vortex-vortex interaction is determined by the sign of the normal domain-superconductor interface energy, in analogy with the conventional differentiation between type I and type II superconductors. However, we also show that the long-range interaction is determined by a modified Ginzburg-Landau parameter κ*, different from the standard κ of a bulk superconductor. This opens the possibility for nonmonotonic vortex-vortex interaction, which is temperature dependent, and can be further tuned by alterations of the material on the microscopic scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000292252300009	Publication Date	2011-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	46	Open Access
	Notes	; Discussions with A. Moreira, A. Shanenko, R. Prozorov, and A. Golubov are gratefully acknowledged. This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the bilateral project FWO-CNPq, CAPES, and PRONEX/CNPq/FUNCAP. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:90922			Serial	477
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	Author	Chaves, A.; Covaci, L.; Rakhimov, K.Y.; Farias, G.A.; Peeters, F.M.
	Title	Wave-packet dynamics and valley filter in strained graphene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	20	Pages	205430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The time evolution of a wave packet in strained graphene is studied within the tight-binding model and continuum model. The effect of an external magnetic field, as well as a strain-induced pseudomagnetic field, on the wave-packet trajectories and zitterbewegung are analyzed. Combining the effects of strain with those of an external magnetic field produces an effective magnetic field which is large in one of the Dirac cones, but can be practically zero in the other. We construct an efficient valley filter, where for a propagating incoming wave packet consisting of momenta around the K and K' Dirac points, the outgoing wave packet exhibits momenta in only one of these Dirac points while the components of the packet that belong to the other Dirac point are reflected due to the Lorentz force. We also found that the zitterbewegung is permanent in time in the presence of either external or strain-induced magnetic fields, but when both the external and strain-induced magnetic fields are present, the zitterbewegung is transient in one of the Dirac cones, whereas in the other cone the wave packet exhibits permanent spatial oscillations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000284401600007	Publication Date	2010-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	95	Open Access
	Notes	; This work was financially supported by CNPq under NanoBioEstruturas Contract No. 555183/2005-0, PRONEX/CNPq/FUNCAP, CAPES, the Bilateral program between Flanders and Brazil, the Belgian Science Policy (IAP), and the Flemish Science Foundation (FWO-V1) ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:95542			Serial	3905
Permanent link to this record



	Author	Chang, K.; Peeters, F.M.
	Title	Bright to dark exciton transition in symmetric coupled quantum wells			Type	A1 Journal article
	Year	2001	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	63	Issue	15	Pages
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The energy dispersion of an exciton in a coupled quantum well is modified by an external in-plane magnetic field. We find that the in-plane magnetic field can shift the ground state of the magnetoexciton from a zero in-plane center-of-mass (CM) momentum to a finite CM momentum, and render the ground state of the magnetoexciton stable against radiative recombination due to momentum conservation. At the same time, a spatial separation of the electron and hole is realized. Thus an in-plane magnetic field can be used to tailor the radiative properties of excitons in coupled quantum wells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000168215400013	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	42	Open Access
	Notes				Approved	Most recent IF: 3.836; 2001 IF: NA
	Call Number	UA @ lucian @ c:irua:37292			Serial	256
Permanent link to this record



	Author	Chang, K.; Peeters, F.M.
	Title	Spin-polarized ballistic transport in diluted magnetic semiconductor quantum wire systems			Type	A1 Journal article
	Year	2003	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	68	Issue		Pages	205320,1-5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000187314400058	Publication Date	2003-11-23
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.836; 2003 IF: NA
	Call Number	UA @ lucian @ c:irua:69378			Serial	3096
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	Author	Chang, K.; Li, S.S.; Xia, J.B.; Peeters, F.M.
	Title	Electron and hole states in diluted magnetic semiconductor quantum dots			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	69	Issue		Pages	235203,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000222531400048	Publication Date	2004-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:69386			Serial	907
Permanent link to this record



	Author	Chang, K.; Chan, K.S.; Peeters, F.M.
	Title	Spin-polarized tunneling through a diluted magnetic semiconductor quantum dot			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	71	Issue		Pages	155309,1-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000228762900070	Publication Date	2005-04-12
	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	15	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:69408			Serial	3098
Permanent link to this record



	Author	Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M.
	Title	Artificial molecular quantum rings: spin density functional theory calculations			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	74	Issue	4	Pages	045313,1-5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000239426800075	Publication Date	2006-07-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:60089			Serial	154
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	Author	Carvalho, J.C.N.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
	Title	Yukawa particles confined in a channel and subject to a periodic potential : ground state and normal modes			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	9	Pages	094109-094109,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider a classical system of two-dimensional (2D) charged particles, interacting through a repulsive Yukawa potential exp(-r/λ)/r, and confined in a parabolic channel that limits the motion of the particles in the y direction. Along the x direction, the particles are subject to a periodic potential. The ground-state configurations and the normal-mode spectra of the system are obtained as a function of the periodicity and strength of the periodic potential (V0) and density. An interesting set of tunable ground-state configurations are found, with first- or second-order structural transitions between them. A configuration with particles aligned, perpendicular to the x direction, in each minimum of the periodic potential is obtained for V0 larger than some critical value that has a power-law dependence on the density. The phonon spectrum of different configurations was also calculated. A localization of the modes into a small frequency interval is observed for sufficiently large strength of the periodic potential, and a tunable gap in the phonon spectrum is found as a function of V0.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000288119700001	Publication Date	2011-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	9	Open Access
	Notes	; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:88779			Serial	3928
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	Author	Callebaut, A.K.; Michel, K.H.
	Title	Microscopic theory of orientational disorder and lattice instability in solid C₇₀			Type	A1 Journal article
	Year	1995	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	52	Issue	21	Pages	15279-15290
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	A1995TK97900042	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.736	Times cited	20	Open Access
	Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
	Call Number	UA @ lucian @ c:irua:104421			Serial	2031
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	Author	Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J.
	Title	Interstitial defects in the van der Waals gap of Bi₂Se₃			Type	A1 Journal article
	Year	2019	Publication	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online)	Abbreviated Journal	Acta Crystallogr B
	Volume	75	Issue	4	Pages	717-732
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480512600024	Publication Date	2019-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.032	Times cited		Open Access
	Notes	University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 2.032
	Call Number	EMAT @ emat @c:irua:161847			Serial	5295
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	Author	Çakir, D.; Sevik, C.; Peeters, F.M.
	Title	Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	165406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362435300005	Publication Date	2015-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	127	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges support from Turkish Academy of Sciences (TUBA-GEBIP). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128320			Serial	4242
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	Author	Çakir, D.; Sahin, H.; Peeters, F.M.
	Title	Tuning of the electronic and optical properties of single-layer black phosphorus by strain			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	90	Issue	20	Pages	205421
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations we showed that the electronic and optical properties of single-layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic conductivity and optical response are sensitive to the magnitude and the orientation of the applied strain. We found that the inclusion of many body effects is essential for the correct description of the electronic properties of monolayer BP; for example, while the electronic gap of strainless BP is found to be 0.90 eV by using semilocal functionals, it becomes 2.31 eV when many-body effects are taken into account within the G(0)W(0) scheme. Applied tensile strain was shown to significantly enhance electron transport along zigzag direction of BP. Furthermore, biaxial strain is able to tune the optical band gap of monolayer BP from 0.38 eV (at -8% strain) to 2.07 eV (at 5.5%). The exciton binding energy is also sensitive to the magnitude of the applied strain. It is found to be 0.40 eV for compressive biaxial strain of -8%, and it becomes 0.83 eV for tensile strain of 4%. Our calculations demonstrate that the optical response of BP can be significantly tuned using strain engineering which appears as a promising way to design novel photovoltaic devices that capture a broad range of solar spectrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000345642000015	Publication Date	2014-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	219	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:122203			Serial	3752
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	Author	Çakir, D.; Peeters, F.M.
	Title	Dependence of the electronic and transport properties of metal-MoSe₂ interfaces on contact structures			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	24	Pages	245403
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Transition metal dichalcogenides (TMDs) are considered as promising candidates for next generation of electronic and optoelectronic devices. To make use of these materials, for instance in field effect transistor applications, it is mandatory to know the detailed properties of contacts of such TMDs with metal electrodes. Here, we investigate the role of the contact structure on the electronic and transport properties of metal-MoSe2 interfaces. Two different contact types, namely face and edge contacts, are studied. We consider both low (Sc) and high (Au) work function metals in order to thoroughly elucidate the role of the metal work function and the type of metal. First principles plane wave calculations and transport calculations based on nonequilibrium Green's function formalism reveal that the contact type has a large impact on the electronic and transport properties of metal-MoSe2 interfaces. For the Sc electrode, the Schottky barrier heights are around 0.25 eV for face contact and bigger than 0.6 eV for edge contact. For the Au case, we calculate very similar barrier heights for both contact types with an average value of 0.5 eV. Furthermore, while the face contact is found to be highly advantageous as compared to the edge contact for the Sc electrode, the latter contact becomes a better choice for the Au electrode. Our findings provide guidelines for the fabrication of TMD-based devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000336917700004	Publication Date	2014-06-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	39	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:117750			Serial	644
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	Author	Çakir, D.; Otalvaro, D.M.; Brocks, G.
	Title	Magnetoresistance in multilayer fullerene spin valves: A first-principles study			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	90	Issue	24	Pages	245404
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Carbon-based molecular semiconductors are explored for application in spintronics because their small spinorbit coupling promises long spin lifetimes. We calculate the electronic transport from first principles through spin valves comprising bi-and tri-layers of the fullerene molecules C-60 and C-70, sandwiched between two Fe electrodes. The spin polarization of the current, and the magnetoresistance depend sensitively on the interactions at the interfaces between the molecules and the metal surfaces. They are much less affected by the thickness of the molecular layers. A high current polarization (CP > 90%) and magnetoresistance (MR > 100%) at small bias can be attained using C-70 layers. In contrast, the current polarization and the magnetoresistance at small bias are vanishingly small for C-60 layers. Exploiting a generalized Julliere model we can trace the differences in spin-dependent transport between C-60 and C-70 layers to differences between the molecule-metal interface states. These states also allow one to interpret the current polarization and the magnetoresistance as a function of the applied bias voltage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000345875200005	Publication Date	2014-12-02
	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	13	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:122177			Serial	1928
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	Author	Çakir, D.; Otalvaro, D.M.; Brocks, G.
	Title	From spin-polarized interfaces to giant magnetoresistance in organic spin valves			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	11	Pages	115407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We calculate the spin-polarized electronic transport through a molecular bilayer spin valve from first principles, and establish the link between the magnetoresistance and the spin-dependent interactions at the metal-molecule interfaces. The magnetoresistance of a Fe vertical bar bilayer-C-70 vertical bar Fe spin valve attains a high value of 70% in the linearresponse regime, but it drops sharply as a function of the applied bias. The current polarization has a value of 80% in linear response and also decreases as a function of bias. Both these trends can be modeled in terms of prominent spin-dependent Fe vertical bar C-70 interface states close to the Fermi level, unfolding the potential of spinterface science to control and optimize spin currents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000332504900007	Publication Date	2014-03-10
	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	; ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128321			Serial	4596
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	Author	Cabral, L.R.E.; Peeters, F.M.
	Title	Elastic modes of vortex configurations in thin disks			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	214522,1-13
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000226111400123	Publication Date	2004-12-27
	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	6	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:69399			Serial	879
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	Author	Cabral, L.R.E.; de Aquino, B.R.C.H.T.; de Souza Silva, C.C.; Milošević, M.V.; Peeters, F.M.
	Title	Two-shell vortex and antivortex dynamics in a Corbino superconducting disk			Type	A1 Journal article
	Year	2016	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	014515
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000368481600003	Publication Date	2016-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	7	Open Access
	Notes	; This work was supported by the Brazilian Science Agencies CAPES, CNPq, and FACEPE under Grants No. APQ-1381-1.05/12, No. APQ 2017-1.05/12, and No. APQ-0598/1.05-08 and by EU-COST Action No. MP1201 and the Research Foundation-Flanders (FWO). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:131541			Serial	4270
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	Author	Cabral, L.R.E.; Baelus, B.J.; Peeters, F.M.
	Title	From vortex molecules to the Abrikosov lattice in thin mesoscopic superconducting disks			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	144523,1-16
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000224855600084	Publication Date	2004-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	71	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:69392			Serial	1291
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	Author	Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M.
	Title	Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	195416
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000368095400004	Publication Date	2015-11-13
	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	22	Open Access
	Notes	; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:131144			Serial	4232
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