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	Author	Baelus, B.J.; Peeters, F.M.; Schweigert, V.A.
	Title	Vortex states in superconducting rings			Type	A1 Journal article
	Year	2000	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	61	Issue	14	Pages	9734-9747
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The superconducting state. of a thin superconducting disk with a hole is studied within the, nonlinear Ginzburg-Landau theory in which the demagnetization effect is accurately taken into account. We find that the flux through the hole is not quantized, the superconducting state is stabilized with increasing size of the hole for fixed radius of the disk, and a transition to a multivortex state is found if the disk is sufficiently large. Breaking the circular symmetry through a non-central-location of the hole in the disk favors the multivortex state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000086441800074	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	78	Open Access
	Notes				Approved	Most recent IF: 3.836; 2000 IF: NA
	Call Number	UA @ lucian @ c:irua:28514			Serial	3892
Permanent link to this record



	Author	Marmorkos, I.K.; Matulis, A.; Peeters, F.M.
	Title	Vortex structure around a magnetic dot in planar superconductors			Type	A1 Journal article
	Year	1996	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	53	Issue		Pages	2677-2685
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	A1996TV39300081	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.736	Times cited	58	Open Access
	Notes				Approved	INSTRUMENTS & INSTRUMENTATION 31/56 Q3 # NUCLEAR SCIENCE & TECHNOLOGY 9/32 Q2 # PHYSICS, PARTICLES & FIELDS 24/28 Q4 # SPECTROSCOPY 28/43 Q3 #
	Call Number	UA @ lucian @ c:irua:15804			Serial	3893
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	Author	Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M.
	Title	Vortex structure of thin mesoscopic disks in the presence of an inhomogeneous magnetic field			Type	A1 Journal article
	Year	2002	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	66	Issue		Pages	024515,1-19
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000177338400110	Publication Date	2002-07-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	54	Open Access
	Notes				Approved	Most recent IF: 3.836; 2002 IF: NA
	Call Number	UA @ lucian @ c:irua:44981			Serial	3895
Permanent link to this record



	Author	Baelus, B.J.; Sun, D.; Peeters, F.M.
	Title	Vortex structures in mesoscopic superconducting spheres			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	75	Issue		Pages	174523,1-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000246890500136	Publication Date	2007-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:69648			Serial	3896
Permanent link to this record



	Author	Yampolskii, S.V.; Peeters, F.M.
	Title	Vortex styructure of thin mesoscopic disks with enhanced superconductivity			Type	A1 Journal article
	Year	2000	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	62	Issue		Pages	9663-9674
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000089830500063	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	61	Open Access
	Notes				Approved	Most recent IF: 3.836; 2000 IF: NA
	Call Number	UA @ lucian @ c:irua:34354			Serial	3897
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	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	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	Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
	Title	Vortices induced in a superconducting loop by asymmetric kinetic inductance and their detection in transport measurements			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	14	Pages	144511,1-144511,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using time-dependent Ginzburg-Landau theory, we study the dynamic properties of a rectangular superconducting loop, which are found to depend on the position of the current leads. For asymmetric positioning of the leads, different kinetic inductance of the two paths for injected electric current leads to different critical conditions in the two branches. System self-regulates by allowing vortex entry, as vortex currents bring equilibration between the two current flows and the conventional resistive state can be realized. We also demonstrate that individual vortex entry in the loop can be detected by measuring the voltage between normal-metal leads, for applied currents comparable in magnitude to the screening currents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277210200107	Publication Date	2010-04-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	18	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the ESF-NES program, and the ESF-AQDJJ network. G.R.B. acknowledges support from FWO-Vlaanderen. The authors thank S. Michotte for useful discussions. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82804			Serial	3901
Permanent link to this record



	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	da Costa, D.R.; Chaves, A.; Farias, G.A.; Covaci, L.; Peeters, F.M.
	Title	Wave-packet scattering on graphene edges in the presence of a pseudomagnetic field			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	11	Pages	115434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The scattering of a Gaussian wave packet in armchair and zigzag graphene edges is theoretically investigated by numerically solving the time-dependent Schrodinger equation for the tight-binding model Hamiltonian. Our theory allows us to investigate scattering in reciprocal space, and depending on the type of graphene edge we observe scattering within the same valley, or between different valleys. In the presence of an external magnetic field, the well-known skipping orbits are observed. However, our results demonstrate that in the case of a pseudomagnetic field, induced by nonuniform strain, the scattering by an armchair edge results in a nonpropagating edge state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000309174100005	Publication Date	2012-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	28	Open Access
	Notes	; Discussions with E. B. Barros are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE (project CONGRAN), and the bilateral program between Flanders and Brazil. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101833			Serial	3907
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	Author	Mayrock, O.; Wünsche, H.-J.; Henneberger, F.; Riva, C.; Schweigert, V.A.; Peeters, F.M.
	Title	Weakly localized biexcitons in quantum wells			Type	A1 Journal article
	Year	1999	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	60	Issue		Pages	5582-5589
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000082478600068	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 1999 IF: NA
	Call Number	UA @ lucian @ c:irua:27009			Serial	3912
Permanent link to this record



	Author	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
Permanent link to this record



	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	Defect-induced faceted blue phosphorene nanotubes			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	104104
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361037200006	Publication Date	2015-09-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	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 Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, department EWI.			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127837			Serial	4033
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	Author	Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
	Title	Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach			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	081408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000359860700005	Publication Date	2015-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	124	Open Access
	Notes	This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing 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 the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP).			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127754			Serial	4034
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	Author	Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M.
	Title	AA-stacked bilayer square ice between graphene layers			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	245428
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000366731800004	Publication Date	2015-12-17
	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	40	Open Access
	Notes	; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:130203			Serial	4127
Permanent link to this record



	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	Galvan-Moya; Misko, V.R.; Peeters, F.M.
	Title	Chainlike transitions in Wigner crystals : sequential versus nonsequential			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	064112
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural transitions of the ground state of a system of repulsively interacting particles confined in a quasi-one-dimensional channel, and the effect of the interparticle interaction as well as the functional form of the confinement potential on those transitions are investigated. Although the nonsequential ordering of transitions (non-SOT), i.e., the 1 – 2 – 4 – 3 – 4 – 5 – 6 – ... sequence of chain configurations with increasing density, is widely robust as predicted in a number of theoretical studies, the sequential ordering of transitions (SOT), i.e., the 1 – 2 – 3 – 4 – 5 – 6 – ... chain, is found as the ground state for long-ranged interparticle interaction and hard-wall-like confinement potentials. We found an energy barrier between every two different phases around its transition point, which plays an important role in the preference of the system to follow either a SOT or a non-SOT. However, that preferential transition requires also the stability of the phases during the transition. Additionally, we analyze the effect of a small structural disorder on the transition between the two phases around its transition point. Our results show that a small deformation of the triangular structure changes dramatically the picture of the transition between two phases, removing in a considerable region the non-SOT in the system. This feature could explain the fact that the non-SOT is, up to now, not observed in experimental systems, and suggests a more advanced experimental setup to detect the non-SOT.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000359859400003	Publication Date	2015-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Odysseus and Methusalem programmes of the Flemish government. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:127753			Serial	4148
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	Author	Sadeghi, A.; Neek-Amal, M.; Berdiyorov, G.R.; Peeters, F.M.
	Title	Diffusion of fluorine on and between graphene layers			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	014304
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000349125800002	Publication Date	2015-01-08
	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	15	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132561			Serial	4161
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	Author	Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P.
	Title	Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach			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	165112
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000373572700002	Publication Date	2016-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:132872			Serial	4167
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	Author	Pavlović, S.; Peeters, F.M.
	Title	Electronic properties of triangular and hexagonal MoS₂ quantum dots			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	155410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we calculate the electronic structure of triangular and hexagonal MoS2 quantum dots. Due to the orbital asymmetry we show that it is possible to form quantum dots with the same shape but having different electronic properties. The electronic states of triangular and hexagonal quantum dots are explored, as well as the local and total density of states and the convergence towards the bulk spectrum with dot size is investigated. Our calculations show that: (1) edge states appear in the band gap, (2) that there are a larger number of electronic states in the conduction band as compared to the valence band, and (3) the relative number of edge states decreases with increasing dot size.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000352591200005	Publication Date	2015-04-11
	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	44	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. Stefan Pavlovic is supported by JoinEU-SEE IV, Erasmus Mundus Action 2 programme. We thank J. M. Pereira for interesting discussions. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132516			Serial	4170
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	Author	da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
	Title	Energy levels of bilayer graphene quantum dots			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	115437
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Within a tight binding approach we investigate the energy levels of hexagonal and triangular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We study AA- and AB-(Bernal) stacked BLG QDs and obtain the energy levels in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). Our results show that the size dependence of the energy levels is different from that of monolayer graphene QDs. The energy spectrum of AB-stacked BLG QDs with zigzag edges exhibits edge states which spread out into the opened energy gap in the presence of a perpendicular electric field. We found that the behavior of these edges states is different for the hexagonal and triangular geometries. In the case of AA-stacked BLG QDs, the electron and hole energy levels cross each other in both cases of armchair and zigzag edges as the dot size or the applied bias increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000361663700003	Publication Date	2015-09-24
	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	21	Open Access
	Notes	; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128726			Serial	4173
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	Author	Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M.
	Title	Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	155113
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362493400002	Publication Date	2015-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128762			Serial	4188
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	Author	Kang, J.; Horzum, S.; Peeters, F.M.
	Title	Heterostructures of graphene and nitrogenated holey graphene: Moire pattern and Dirac ring			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	195419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nitrogenated holey graphene (NHG) is a recently synthesized two-dimensional material. In this paper the structural and electronic properties of heterostructures of graphene and NHG are investigated using first-principles and tight-binding calculations. Due to the lattice mismatch between NHG and graphene, the formation of a moire pattern is preferred in the graphene/NHG heterostructure, instead of a lattice-coherent structure. In moire-patterned graphene/NHG, the band gap opening at the K point is negligible, and the linear band dispersion of graphene survives. Applying an electric field modifies the coupling strength between the two atomic layers. The Fermi velocity upsilon(F) is reduced as compared to the one of pristine graphene, and its magnitude depends on the twist angle theta between graphene and NHG: For theta = 0 degrees, upsilon(F) is 30% of that of graphene, and it increases rapidly to a value of 80% with increasing theta. The heterostructure exhibits electron-hole asymmetry in upsilon(F), which is large for small theta. In NHG encapsulated between two graphene layers, a “Dirac ring” appears around the K point. Its presence is robust with respect to the relative stacking of the two graphene layers. These findings can be useful for future applications of graphene/NHG heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000364998000006	Publication Date	2015-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	33	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:130266			Serial	4189
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	Author	Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
	Title	Majorana zero-energy modes and spin current evolution in mesoscopic superconducting loop systems with spin-orbit interaction			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	094516
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Majorana zero modes and persistent spin current in mesoscopic d-wave-superconducting loops with spin-orbit (SO) interaction are investigated by numerically solving the spin-generalized Bogoliubov-de Gennes equations self-consistently. For some appropriate strength of the SO coupling, Majorana zero-energy states and sharp jumps of the spin-polarized currents can be observed when the highest energy levels cross the Fermi energy in the spectrum, leading to spin currents with opposite chirality flowing near the inner and outer edges of the sample. When the threaded magnetic flux turns on, four flux-dependent patterns of the persistent spin current with step-like features show up, accompanied by Majorana edge modes at flux values where the energy gap closes. Moreover, the Majorana zero mode is highly influenced by the direction of the Zeeman field. A finite in-plane field can lead to the gap opening since the inversion symmetry is broken. Remarkably, multiple Majorana zero-energy states occur in the presence of an out-of-plane field h(z), and the number of steps in the spin current evolution can be effectively tuned by the field strength due to the shift of Majorana zero modes. Finally, when the loop sample contains surface indentation defects, zero-energy modes can always show up in the presence of an appropriate h(z). Interestingly, multiple Majorana states may be present in the system with a corner defect even if h(z) = 0.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362081000002	Publication Date	2015-09-30
	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	11	Open Access
	Notes	; This work was supported by National Natural Science Foundation of China under Grants No. 61371020, No. 61271163, and No. 61571277, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132467			Serial	4203
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	Author	Neek-Amal, M; Peeters, F.M.
	Title	Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion			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	155430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000363294100005	Publication Date	2015-10-23
	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 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:129448			Serial	4221
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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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	Author	Tahir, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Quantum magnetotransport properties of a MoS₂ monolayer			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	035406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000367663500003	Publication Date	2016-01-05
	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	42	Open Access
	Notes	; This work was supported by the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:131093			Serial	4233
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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	Missault, N.; Vasilopoulos, P.; Vargiamidis, V.; Peeters, F.M.; Van Duppen, B.
	Title	Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions			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	195423
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width d, in the presence of an exchange field M and a tunable potential of height U or depth-U. The spin-and valley-resolved conductances as functions of U or M, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field E-z is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin p(s) and valley p(v) polarizations of the current near the DP increase with Ez or M and can reach 100% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, ps and pv oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing M.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000364998100006	Publication Date	2015-11-20
	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	54	Open Access
	Notes	; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.) and by the Flemish Science Foundation (FWO-Vl) with a Ph.D. research grant (B.V.D.). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:130264			Serial	4247
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	Author	Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M.
	Title	TiS₃ nanoribbons : width-independent band gap and strain-tunable electronic properties			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	075413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000359344100014	Publication Date	2015-08-10
	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	55	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, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the 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-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:127760			Serial	4259
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