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	Author	Nelissen, K.; Partoens, B.; Peeters, F.M.
	Title	Influence of an ellipsoid on the angular order in a two-dimensional cluster			Type	A1 Journal article
	Year	2011	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	84	Issue	3	Pages	031405,1-031405,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000296495000007	Publication Date	2011-09-20
	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
	Impact Factor	2.366	Times cited		Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ;			Approved	Most recent IF: 2.366; 2011 IF: 2.255
	Call Number	UA @ lucian @ c:irua:93612			Serial	1615
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	Author	Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
	Title	Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties			Type	A1 Journal article
	Year	2014	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	90	Issue	5	Pages	052139
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000345251500004	Publication Date	2014-12-04
	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	8	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G.0388.11. 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: 2.366; 2014 IF: 2.288
	Call Number	UA @ lucian @ c:irua:122134			Serial	700
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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	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	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	Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
	Title	Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	32	Pages	325702
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000666698000001	Publication Date	2021-05-28
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:179647			Serial	6974
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	Author	Partoens, B.; Peeters, F.M.
	Title	Classical artificial two-dimensional atoms: the Thomson model			Type	A1 Journal article
	Year	1997	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	9	Issue		Pages	5383-5393
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	A1997XH14500007	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	52	Open Access
	Notes				Approved	Most recent IF: 2.649; 1997 IF: 1.479
	Call Number	UA @ lucian @ c:irua:19291			Serial	362
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	Author	Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	Exciton states in cylindrical nanowires			Type	A1 Journal article
	Year	2006	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	18	Issue	16	Pages	3951-3966
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000237749000013	Publication Date	2006-04-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 2.649; 2006 IF: 2.038
	Call Number	UA @ lucian @ c:irua:59473			Serial	1118
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	Author	Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M.
	Title	Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters			Type	A1 Journal article
	Year	2009	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	21	Issue	15	Pages	155301,1-155301,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000264708600007	Publication Date	2009-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.649; 2009 IF: 1.964
	Call Number	UA @ lucian @ c:irua:76412			Serial	1384
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	Author	Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The quasiparticle band structure of zincblende and rocksalt ZnO			Type	A1 Journal article
	Year	2010	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	22	Issue	12	Pages	125505,1-125505,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000275496600010	Publication Date	2010-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	53	Open Access
	Notes	Iwt; Fwo; Bof-Nio			Approved	Most recent IF: 2.649; 2010 IF: 2.332
	Call Number	UA @ lucian @ c:irua:81531			Serial	2802
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	Author	Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B.
	Title	Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	20	Pages	205503-205503,9
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000303507100009	Publication Date	2012-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	113	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:98222			Serial	1017
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	Author	Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M.
	Title	Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	13	Pages	135302-135302,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000302120100007	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	13	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ;			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:97763			Serial	1479
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	Author	Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B.
	Title	Perovskite transparent conducting oxides : an ab initio study			Type	A1 Journal article
	Year	2013	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	25	Issue	41	Pages	415503
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000324920400011	Publication Date	2013-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	17	Open Access
	Notes	FWO;Hercules			Approved	Most recent IF: 2.649; 2013 IF: 2.223
	Call Number	UA @ lucian @ c:irua:110495			Serial	2574
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	Author	Dixit, H.; Lamoen, D.; Partoens, B.
	Title	Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions			Type	A1 Journal article
	Year	2013	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	25	Issue	3	Pages	035501-35505
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000313100500010	Publication Date	2012-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	7	Open Access
	Notes	Fwo			Approved	Most recent IF: 2.649; 2013 IF: 2.223
	Call Number	UA @ lucian @ c:irua:105296			Serial	2801
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	Author	Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M.
	Title	Electronic and optical properties of core-shell nanowires in a magnetic field			Type	A1 Journal article
	Year	2014	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	26	Issue	9	Pages	095501-95512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000331954500006	Publication Date	2014-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	10	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: 2.649; 2014 IF: 2.346
	Call Number	UA @ lucian @ c:irua:115845			Serial	998
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	Author	Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M.
	Title	Hydrogen adsorption on nitrogen and boron doped graphene			Type	A1 Journal article
	Year	2015	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	27	Issue	27	Pages	425502
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000362573500008	Publication Date	2015-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	20	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay.			Approved	Most recent IF: 2.649; 2015 IF: 2.346
	Call Number	c:irua:128759			Serial	3971
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	Author	Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W.
	Title	Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging			Type	A1 Journal article
	Year	2007	Publication	Journal of biomechanics	Abbreviated Journal	J Biomech
	Volume	40	Issue	10	Pages	2207-2213
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000248468000011	Publication Date	2006-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9290;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.664	Times cited	86	Open Access
	Notes				Approved	Most recent IF: 2.664; 2007 IF: 2.897
	Call Number	UA @ lucian @ c:irua:62425			Serial	523
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	Author	Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J.
	Title	Exploring possibilities of band gap measurement with off-axis EELS in TEM			Type	A1 Journal article
	Year	2018	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	189	Issue	189	Pages	76-84
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000432868500008	Publication Date	2018-03-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	7	Open Access	OpenAccess
	Notes	; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ;			Approved	Most recent IF: 2.843
	Call Number	UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472			Serial	5026
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	Author	Van Boxem, R.; Partoens, B.; Verbeeck, J.
	Title	Rutherford scattering of electron vortices			Type	A1 Journal article
	Year	2014	Publication	Physical review : A : atomic, molecular and optical physics	Abbreviated Journal	Phys Rev A
	Volume	89	Issue	3	Pages	032715-32719
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	By considering a cylindrically symmetric generalization of a plane wave, the first-order Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide-angle scattering and quantitative insights for small-angle vortex scattering. The result successfully generalizes the well-known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000333690500008	Publication Date	2014-03-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1050-2947;1094-1622;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.925	Times cited	34	Open Access
	Notes	312483-Esteem2; N246791 – Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_;			Approved	Most recent IF: 2.925; 2014 IF: 2.808
	Call Number	UA @ lucian @ c:irua:115562UA @ admin @ c:irua:115562			Serial	2936
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	Author	Van Boxem, R.; Partoens, B.; Verbeeck, J.
	Title	Inelastic electron-vortex-beam scattering			Type	A1 Journal article
	Year	2015	Publication	Physical review : A : atomic, molecular and optical physics	Abbreviated Journal	Phys Rev A
	Volume	91	Issue	91	Pages	032703
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Recent theoretical and experimental developments in the field of electron-vortex-beam physics have raised questions about what exactly this novelty in the field of electron microscopy (and other fields, such as particle physics) really provides. An important part of the answer to these questions lies in scattering theory. The present investigation explores various aspects of inelastic quantum scattering theory for cylindrically symmetric beams with orbital angular momentum. The model system of Coulomb scattering on a hydrogen atom provides the setting to address various open questions: How is momentum transferred? Do vortex beams selectively excite atoms, and how can one employ vortex beams to detect magnetic transitions? The analytical approach presented here provides answers to these questions. OAM transfer is possible, but not through selective excitation; rather, by pre- and postselection one can filter out the relevant contributions to a specific signal.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000351035000004	Publication Date	2015-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1050-2947;1094-1622;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.925	Times cited	31	Open Access
	Notes	Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra3 ECASJO;			Approved	Most recent IF: 2.925; 2015 IF: 2.808
	Call Number	c:irua:123925 c:irua:123925UA @ admin @ c:irua:123925			Serial	1607
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	Author	Nikolaev, A.V.; Lamoen, D.; Partoens, B.
	Title	Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions			Type	A1 Journal article
	Year	2016	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	145	Issue	145	Pages	014101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379584700003	Publication Date	2016-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes	A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov.			Approved	Most recent IF: 2.965
	Call Number	c:irua:134290			Serial	4099
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	Author	Partoens, B.
	Title	Spinorbit interactions : hide and seek			Type	A1 Journal article
	Year	2014	Publication	Nature physics	Abbreviated Journal	Nat Phys
	Volume	10	Issue		Pages	333-334
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000335371200003	Publication Date	2014-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1745-2473; 1745-2481	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	22.806	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 22.806; 2014 IF: 20.147
	Call Number	UA @ lucian @ c:irua:141068			Serial	4608
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	Author	Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
	Title	Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host			Type	A1 Journal article
	Year	2017	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	7	Issue	7	Pages	4453-4459
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393751300030	Publication Date	2017-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	9	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. 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: 3.108
	Call Number	UA @ lucian @ c:irua:141543			Serial	4528
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	Author	Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
	Title	Two distinctive regimes in the charge transport of a magnetic topological ultra thin film			Type	A1 Journal article
	Year	2020	Publication	New Journal Of Physics	Abbreviated Journal	New J Phys
	Volume	22	Issue	12	Pages	123004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000596436300001	Publication Date	2020-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	2	Open Access
	Notes	; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ;			Approved	Most recent IF: 3.3; 2020 IF: 3.786
	Call Number	UA @ admin @ c:irua:174387			Serial	6701
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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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	Author	Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory			Type	A1 Journal article
	Year	2017	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	110	Issue	19	Pages	193101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000402319200036	Publication Date	2017-05-08
	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	8	Open Access
	Notes	; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). 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. The Hercules Foundation also funded the scanning probe microscopy equipment. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ lucian @ c:irua:144279			Serial	4690
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Properties of B and P doped Ge nanowires			Type	A1 Journal article
	Year	2007	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	90	Issue		Pages	263103,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000247625500068	Publication Date	2007-06-25
	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	35	Open Access
	Notes				Approved	Most recent IF: 3.411; 2007 IF: 3.596
	Call Number	UA @ lucian @ c:irua:69642			Serial	2728
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	Author	Slachmuylders, A.F.; Partoens, B.; Peeters, F.M.; Magnus, W.
	Title	Effect of a metallic gate on the energy levels of a shallow donor			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	92	Issue	8	Pages	083104,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000254297300074	Publication Date	2008-02-27
	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	14	Open Access
	Notes				Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:69618			Serial	792
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Graphene: a perfect nanoballoon			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	93	Issue	19	Pages	193107,1-193107,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000260944100090	Publication Date	2008-11-12
	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	295	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP).			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:73196			Serial	1368
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Paramagnetic adsorbates on graphene: a charge transfer analysis			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	92	Issue	24	Pages	243125,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000256934900099	Publication Date	2008-06-24
	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	79	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged.			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:69619			Serial	2552
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