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	Author	Apolinario, S.W.S.; Partoens, B.; Peeters, F.M.
	Title	Structure and spectrum of anisotropically confined two-dimensional clusters with logarithmic interaction			Type	A1 Journal article
	Year	2005	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	72	Issue		Pages	046122,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We studied the structural and spectral properties of a classical system consisting of a finite number of particles, moving in two dimensions, and interacting through a repulsive logarithmic potential and held together by an anisotropic harmonic potential. Increasing the anisotropy of the confinement potential can drive the system from a two-dimensional (2D) to a one-dimensional (1D) configuration. This change occurs through a sequence of structural transitions of first and second order which are reflected in the normal mode frequencies. Our results of the ground state configurations are compared with recent experiments and we obtained a satisfactory agreement. The transition from the 1D line structure to the 2D structure occurs through a zigzag transition which is of second order. We found analytical expressions for the eigenfrequencies before the zigzag transition, which allowed us to obtain an analytical expression for the anisotropy parameter at which the zigzag transition occurs as a function of the number of particles in the system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000232931200034	Publication Date	2005-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 2.366; 2005 IF: 2.418
	Call Number	UA @ lucian @ c:irua:62448			Serial	3295
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	Author	Partoens, B.; Deo, P.S.
	Title	Structure and spectrum of classical two-dimensional clusters with a logarithmic interaction potential			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	69	Issue		Pages	245415,1-5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000222531800087	Publication Date	2004-06-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:62433			Serial	3296
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	Author	Kong, M.; Partoens, B.; Matulis, A.; Peeters, F.M.
	Title	Structure and spectrum of two-dimensional clusters confined in a hard wall potential			Type	A1 Journal article
	Year	2004	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	69	Issue		Pages	036412,1-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000220729400077	Publication Date	2004-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	42	Open Access
	Notes				Approved	Most recent IF: 2.366; 2004 IF: NA
	Call Number	UA @ lucian @ c:irua:62442			Serial	3298
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	Author	Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P.
	Title	Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes			Type	A1 Journal article
	Year	2011	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	208	Issue	6	Pages	1252-1258
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000292945800008	Publication Date	2011-02-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access
	Notes	; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ;			Approved	Most recent IF: 1.775; 2011 IF: 1.463
	Call Number	UA @ lucian @ c:irua:91941			Serial	3343
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	Author	Zarenia, M.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Substrate-induced chiral states in graphene			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	8	Pages	085451
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Unidirectional chiral states are predicted in single layer graphene which originate from the breaking of the sublattice symmetry due to an asymmetric mass potential. The latter can be created experimentally using boron-nitride (BN) substrates with a line defect (B-B or N-N) that changes the induced mass potential in graphene. Solving the Dirac-Weyl equation, the obtained energy spectrum is compared with the one calculated using ab initio density functional calculations. We found that these one-dimensional chiral states are very robust and they can even exist in the presence of a small gap between the mass regions. In the latter case additional bound states are found that are topologically different from those chiral states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308005600015	Publication Date	2012-08-28
	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	41	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), and the European Science Foundation (ESF) under the EUROCORES Program: EuroGRAPHENE (project CONGRAN). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101100			Serial	3347
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	Author	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The role of the V_Zn-N_O-H complex in the p-type conductivity in ZnO			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	5485-5489
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000349616400080	Publication Date	2015-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	20	Open Access
	Notes	FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:123218			Serial	3592
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	Author	Kong, M.; Partoens, B.; Peeters, F.M.
	Title	Topological defects and nonhomogeneous melting of large two-dimensional Coulomb clusters			Type	A1 Journal article
	Year	2003	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	67	Issue	2	Pages	021608,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000181520200051	Publication Date	2003-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	45	Open Access
	Notes				Approved	Most recent IF: 2.366; 2003 IF: 2.202
	Call Number	UA @ lucian @ c:irua:62441			Serial	3677
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	Author	Kong, M.; Partoens, B.; Peeters, F.M.
	Title	Transition between ground state and metastable states in classical two-dimensional atoms			Type	A1 Journal article
	Year	2002	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	65	Issue	4	Pages	046602,1-13
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000175146600036	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	51	Open Access
	Notes				Approved	Most recent IF: 2.366; 2002 IF: 2.397
	Call Number	UA @ lucian @ c:irua:62440			Serial	3697
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	Author	Cornelissens, Y.G.; Partoens, B.; Peeters, F.M.
	Title	Transition from two-dimensional to three-dimensional classical artificial atoms			Type	A1 Journal article
	Year	2000	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	8	Issue		Pages	314-322
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000165183000003	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 2.221; 2000 IF: 0.878
	Call Number	UA @ lucian @ c:irua:34349			Serial	3700
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	Trions in cylindrical nanowires with a dielectric mismatch			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	76	Issue	7	Pages	075405,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000249155300136	Publication Date	2007-08-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:66119			Serial	3732
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Tunable double Dirac cone spectrum in bilayer \alpha-graphyne			Type	A1 Journal article
	Year	2013	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	103	Issue	1	Pages	013105-4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a first-principles investigation of bilayer alpha-graphyne, we show that the electronic band structure is qualitatively different from its monolayer form and depends crucially on the stacking mode of the two layers. Two stable stacking modes are found: a configuration with a gapless parabolic band structure, similar to AB stacked bilayer graphene, and another one which exhibits a doubled Dirac-cone spectrum. The latter can be tuned by an electric field with a gap opening rate of 0.3 eA. (C) 2013 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000321497200032	Publication Date	2013-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	58	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the ESF EuroGRAPHENE project CONGRAN. ;			Approved	Most recent IF: 3.411; 2013 IF: 3.515
	Call Number	UA @ lucian @ c:irua:109821			Serial	3740
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	Author	Nowak, M.P.; Szafran, B.; Peeters, F.M.; Partoens, B.; Pasek, W.J.
	Title	Tuning of the spin-orbit interaction in a quantum dot by an in-plane magnetic field			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	24	Pages	245324-245324,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using an exact-diagonalization approach we show that one- and two-electron InAs quantum dots exhibit an avoided crossing in the energy spectra that is induced by the spin-orbit coupling in the presence of an in-plane external magnetic field. The width of the avoided crossings depends strongly on the orientation of the magnetic field, which reveals the intrinsic anisotropy of the spin-orbit-coupling interactions. We find that for specific orientations of the magnetic field avoided crossings vanish. A value of this orientation can be used to extract the ratio of the strength of Rashba and Dresselhaus interactions. The spin-orbit anisotropy effects for various geometries and orientations of the confinement potential are discussed. Our analysis explains the physics behind the recent measurements performed on a gated self-assembled quantum dot [ S. Takahashi et al. Phys. Rev. Lett. 104 246801 (2010)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000292254000005	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	27	Open Access
	Notes	; The authors thank S. Takahashi for helpful discussions. This work was supported by the “Krakow Interdisciplinary PhD Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme co-financed by the EU European Regional Development Fund, the Project No. N N202103938 supported by the Ministry of Science an Higher Education (MNiSW) for 2010-2013, and the Belgian Science Policy (IAP). W. J. P. has been partially supported by the EU Human Capital Operation Program, Polish Project No. POKL.04.0101-00-434/08-00. Calculations were performed in ACK-CYFRONET-AGH on the RackServer Zeus. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:90923			Serial	3755
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	Author	Partoens, B.; Matulis, A.; Peeters, F.M.
	Title	The two electron artificial molecule			Type	A1 Journal article
	Year	1999	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	59	Issue		Pages	1617-1620
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000078291000018	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	34	Open Access
	Notes				Approved	Most recent IF: 3.836; 1999 IF: NA
	Call Number	UA @ lucian @ c:irua:24160			Serial	3779
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	Author	Payette, C.; Austing, D.G.; Yu, G.; Gupta, J.A.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Two-level anti-crossings high up in the single-particle energy spectrum of a quantum dot			Type	A1 Journal article
	Year	2008	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	40	Issue	6	Pages	1807-1810
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000255717400010	Publication Date	2007-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 2.221; 2008 IF: 1.230
	Call Number	UA @ lucian @ c:irua:69132			Serial	3783
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	Author	Partoens, B.; Peeters, F.M.
	Title	Two vertically coupled quantum dots in a magnetic field			Type	A1 Journal article
	Year	2001	Publication	Physica: B : condensed matter	Abbreviated Journal	Physica B
	Volume	298	Issue		Pages	282-286
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000168992800058	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4526;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.386	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 1.386; 2001 IF: 0.663
	Call Number	UA @ lucian @ c:irua:34350			Serial	3787
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	Author	Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M.
	Title	Two vertically coupled quantum rings with tunneling			Type	A1 Journal article
	Year	2006	Publication	Brazilian journal of physics	Abbreviated Journal	Braz J Phys
	Volume	36	Issue	3b	Pages	936-939
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	São Paulo	Editor
	Language		Wos	000242535600036	Publication Date	2006-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0103-9733;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.732	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 0.732; 2006 IF: 0.494
	Call Number	UA @ lucian @ c:irua:62133			Serial	3788
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	Author	Janssens, K.L.; Partoens, B.; Peeters, F.M.
	Title	Type II quantum dots in magnetic fields: excitonic behaviour			Type	A1 Journal article
	Year	2003	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	34	Issue		Pages	347-350
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000183607400007	Publication Date	2003-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.163; 2003 IF: 0.565
	Call Number	UA @ lucian @ c:irua:62450			Serial	3790
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	Author	Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	van der Waals bonding and the quasiparticle band structure of SnO from first principles			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	23	Pages	235210-235217
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000321061000003	Publication Date	2013-07-01
	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	50	Open Access
	Notes	IWT; FWO; Hercules			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109596			Serial	3835
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	Author	Rønnow, T.F.; Pedersen, T.G.; Partoens, B.; Berthelsen, K.K.
	Title	Variational quantum Monte Carlo study of charged excitons in fractional dimensional space			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	3	Pages	035316-035316,13
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this article we study excitons and trions in fractional dimensional spaces using the model suggested by C. Palmer [ J. Phys. A: Math. Gen. 37 6987 (2004)] through variational quantum Monte Carlo. We present a direct approach for estimating the exciton binding energy and discuss the von Neumann rejection- and Metropolis sampling methods. A simple variational estimate of trions is presented which shows good agreement with previous calculations done within the fractional dimensional model presented by D. R. Herrick and F. H. Stillinger [ Phys. Rev. A 11 42 (1975) and J. Math. Phys. 18 1224 (1977)]. We explain the spatial physics of the positive and negative trions by investigating angular and inter-atomic distances. We then examine the wave function and explain the differences between the positive and negative trions with heavy holes. As applications of the fractional dimensional model we study three systems: First we apply the model to estimate the energy of the hydrogen molecular ion H2+. Then we estimate trion binding energies in GaAs-based quantum wells and we demonstrate a good agreement with other theoretical work as well as experimentally observed binding energies. Finally, we apply the results to carbon nanotubes. We find good agreement with recently observed binding energies of the positively charged trion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000293129200012	Publication Date	2011-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	15	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:91741			Serial	3837
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	Author	Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Vibrational properties of graphene fluoride and graphane			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	5	Pages	051914
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp(3) bonded derivatives of graphene have different phonon dispersion relations and phonon densities of states as expected from the different masses associated with the attached atoms of fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3551712]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000286988400027	Publication Date	2011-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	66	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Contract No. FW /08/01). A.D.H.-N. is also supported by ANPCyT (under Grant No. PICT2008-2236) ;			Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:105604			Serial	3844
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Water on graphene: hydrophobicity and dipole moment using density functional theory			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	23	Pages	235440,1-235440,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000267699500147	Publication Date	2009-06-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	292	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:77693			Serial	3904
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	Author	Nelissen, K.; Partoens, B.; van den Broeck, C.
	Title	Work and dissipation in 2D clusters			Type	A1 Journal article
	Year	2009	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	88	Issue	3	Pages	30001-30001,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We show by extensive numerical simulations, that far-from-equilibrium experiments on dusty plasmas and on dipole particles in a circular cavity are good candidates for the verification of the Jarzynski equality, the Crooks relation and, to a lesser extent, of the recently obtained microscopic expression for the dissipated work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000271961400001	Publication Date	2009-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0295-5075;1286-4854;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.957	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.957; 2009 IF: 2.893
	Call Number	UA @ lucian @ c:irua:86925			Serial	3922
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	Author	Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195301
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700007	Publication Date	2016-04-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133611			Serial	4185
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	Author	Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K.
	Title	Moire superlattices at the topological insulator Bi₂Te₃			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	20278
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000369543200001	Publication Date	2016-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	14	Open Access
	Notes	; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:131612			Serial	4208
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	Author	Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M.
	Title	The 30-band k . p theory of valley splitting in silicon thin layers			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700009	Publication Date	2016-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133610			Serial	4261
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	Author	Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
	Title	van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH₃ and C₆H₆ on (0001) surfaces			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	23139-23146
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000382109300040	Publication Date	2016-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	6	Open Access
	Notes	; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:135701			Serial	4311
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	Author	De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
	Title	Correlation and current anomalies in helical quantum dots			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	155111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385242200001	Publication Date	2016-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137234			Serial	4351
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	Author	Callewaert, V.; Shastry, K.; Saniz, R.; Makkonen, I.; Barbiellini, B.; Assaf, B.A.; Heiman, D.; Moodera, J.S.; Partoens, B.; Bansil, A.; Weiss, A.H.;
	Title	Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	115411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control, and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states and that the associated annihilation spectrum provides a technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi2Te2Se with a binding energy of E-b = 2.7 +/- 0.2 eV is presented and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and show the feasibility to detect their spin texture through the use of spin-polarized positron beams.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383232800012	Publication Date	2016-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	15	Open Access
	Notes	; I.M. acknowledges discussions with M. Ervasti and A. Harju. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this paper were, in part, provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). I.M. acknowledges financial support from the Academy of Finland (Projects No. 285809 and No. 293932). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC) and the NERSC supercomputing center through DOE Grant No. DE-AC02-05CH11231. K.S. and A.W. acknowledge financial support from the National Science Foundation through Grants No. DMR-MRI-1338130 and No. DMR-1508719. D.H. received financial support from the National Science Foundation (Grant No. ECCS-1402738). J.S.M. was supported by the STC Center for Integrated Quantum Materials under NSF Grants No. DMR-1231319, No. DMR-1207469, and ONR Grant No. N00014-13-1-0301. B.A.A. also acknowledges support from the LabEx ENS-ICFP Grant No. ANR-10-LABX-0010/ANR-10-IDEX-0001-02 PSL. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137134			Serial	4362
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	Author	Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M.
	Title	Ab initio study of hydrogenic effective mass impurities in Si nanowires			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	29	Issue	29	Pages	095303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000395103900002	Publication Date	2017-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	1	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:142447			Serial	4584
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	Author	Leenaerts, O.; Vercauteren, S.; Partoens, B.
	Title	Band alignment of lateral two-dimensional heterostructures with a transverse dipole			Type	A1 Journal article
	Year	2017	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	110	Issue	110	Pages	181602
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000400931900014	Publication Date	2017-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	4	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). The computational resources and services 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: 3.411
	Call Number	UA @ lucian @ c:irua:143755			Serial	4586
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