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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.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of bilayer fluorographene			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	36	Pages	19240-19245
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000308631300022	Publication Date	2012-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	39	Open Access
	Notes	; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101842			Serial	1211
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	Author	Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D.
	Title	Graphane- and fluorographene-based quantum dots			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	31	Pages	16242-16247
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000323082300046	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	14	Open Access
	Notes	FWO; GOW; Hercules			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109457			Serial	1367
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	Author	Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Structural transitions in monolayer MOS₂ by lithium adsorption			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	10602-10609
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354912200051	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	96	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. 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: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126409			Serial	3270
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	Author	Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings			Type	A1 Journal article
	Year	2017	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	89	Issue	89	Pages	3326-3334
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000397478300015	Publication Date	2017-02-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	7	Open Access	OpenAccess
	Notes	; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ lucian @ c:irua:140886			Serial	4451
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Formation and segregation energies of B and P doped and BP codoped silicon nanowires			Type	A1 Journal article
	Year	2006	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	6	Issue	12	Pages	2781-2784
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000242786500026	Publication Date	2006-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	94	Open Access
	Notes				Approved	Most recent IF: 12.712; 2006 IF: 9.960
	Call Number	UA @ lucian @ c:irua:62381			Serial	1248
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonon band structure of Si nanowires: a stability analysis			Type	A1 Journal article
	Year	2009	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	9	Issue	1	Pages	107-111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000262519100020	Publication Date	2008-12-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	51	Open Access
	Notes				Approved	Most recent IF: 12.712; 2009 IF: 9.991
	Call Number	UA @ lucian @ c:irua:76022			Serial	2601
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires			Type	A1 Journal article
	Year	2012	Publication	Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND	Abbreviated Journal	Acta Phys Pol A
	Volume	122	Issue	2	Pages	294-298
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Warszawa	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0587-4246	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	0.469	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.469; 2012 IF: 0.531
	Call Number	UA @ lucian @ c:irua:101896			Serial	1277
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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	Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M.
	Title	The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires			Type	A1 Journal article
	Year	2008	Publication	Journal of computational electronics	Abbreviated Journal	J Comput Electron
	Volume		Issue		Pages
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	S.l.	Editor
	Language		Wos	000208473800066	Publication Date	2008-02-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1569-8025;1572-8137;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.526	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.526; 2008 IF: NA
	Call Number	UA @ lucian @ c:irua:69620			Serial	808
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	Author	Peeters, F.M.; Janssens, K.L.; Partoens, B.
	Title	Excitons in single and vertically coupled type II quantum dots in high magnetic fields			Type	H1 Book chapter
	Year	2003	Publication		Abbreviated Journal
	Volume		Issue		Pages	117
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62451			Serial	1129
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	Author	Peeters, F.M.; Kong, M.; Partoens, B.
	Title	Geometry induced defects in a confined Wigner lattice			Type	P1 Proceeding
	Year	2002	Publication		Abbreviated Journal
	Volume		Issue		Pages	192-195
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62449			Serial	1333
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	Author	Peeters, F.M.; Tadić, M.; Janssens, K.L.; Partoens, B.
	Title	Hole band engineering in self-assembled quantum dots and molecules			Type	H1 Book chapter
	Year	2004	Publication		Abbreviated Journal
	Volume		Issue		Pages	191-202
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62454			Serial	1475
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	Author	Nelissen, K.; Partoens, B.; Peeters, F.M.
	Title	Dynamics of topological defects and the effects of the cooling rate on finite-size two-dimensional screened Coulomb clusters			Type	A1 Journal article
	Year	2007	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	79	Issue	6	Pages	66001,1-5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000250409500013	Publication Date	2007-08-08
	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	9	Open Access
	Notes				Approved	Most recent IF: 1.957; 2007 IF: 2.206
	Call Number	UA @ lucian @ c:irua:66690			Serial	785
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	Author	Nelissen, K.; Partoens, B.; Schweigert, I.; Peeters, F.M.
	Title	Induced order and re-entrant melting in classical two-dimensional binary clusters			Type	A1 Journal article
	Year	2006	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	74	Issue	6	Pages	1046-1052
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000238029600017	Publication Date	2006-05-24
	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	17	Open Access
	Notes				Approved	Most recent IF: 1.957; 2006 IF: 2.229
	Call Number	UA @ lucian @ c:irua:59453			Serial	1602
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	Author	Partoens, B.; Peeters, F.M.
	Title	Magnetic field induced spin and isospin blockade in two vertically coupled quantum dots			Type	A1 Journal article
	Year	2001	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	56	Issue		Pages	86-91
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000171459800014	Publication Date	2003-12-23
	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	25	Open Access
	Notes				Approved	Most recent IF: 1.957; 2001 IF: 2.256
	Call Number	UA @ lucian @ c:irua:37306			Serial	1877
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	Author	Van Boxem, R.; Verbeeck, J.; Partoens, B.
	Title	Spin effects in electron vortex states			Type	A1 Journal article
	Year	2013	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	102	Issue	4	Pages	40010-40016
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The recent experimental realization of electron vortex beams opens up a wide research domain previously unexplored. The present paper explores the relativistic properties of these electron vortex beams, and quantifies deviations from the scalar wave theory. It is common in electron optics to use the Schrodinger equation neglecting spin. The present paper investigates the role of spin and the total angular momentum J(z) and how it pertains to the vortex states. As an application, we also investigate if it is possible to use holographic reconstruction to create novel total angular momentum eigenstates in a transmission electron microscope. It is demonstrated that relativistic spin coupling effects disappear in the paraxial limit, and spin effects in holographically created electron vortex beams can only be exploited by using specialized magnetic apertures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000321118600011	Publication Date	2013-06-11
	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	11	Open Access
	Notes	312483 Esteem2; N246791 Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_;			Approved	Most recent IF: 1.957; 2013 IF: 2.269
	Call Number	UA @ lucian @ c:irua:109852			Serial	3087
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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	Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Ab initio study of shallow acceptors in bixbyite V₂O₃			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	015703
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000347958600067	Publication Date	2015-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	3	Open Access
	Notes	FWO G015013; Hercules			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:122728			Serial	35
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	Author	Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M.
	Title	Artificial molecular quantum rings under magnetic field influence			Type	A1 Journal article
	Year	2009	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	106	Issue	7	Pages	073702,1-073702,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000270915600047	Publication Date	2009-10-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.068; 2009 IF: 2.072
	Call Number	UA @ lucian @ c:irua:86926			Serial	155
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	Author	Partoens, B.; Schweigert, V.A.; Peeters, F.M.
	Title	Classical double-layer atoms: artificial molecules			Type	A1 Journal article
	Year	1997	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	79	Issue		Pages	3990-3993
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1997YF78600048	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	49	Open Access
	Notes				Approved	Most recent IF: 8.462; 1997 IF: 6.140
	Call Number	UA @ lucian @ c:irua:19280			Serial	364
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	Author	Payette, C.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Coherent three-level mixing in an electronic quantum dot			Type	A1 Journal article
	Year	2009	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	102	Issue	2	Pages	026808,1-026808,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We observe magnetic-field-induced level mixing and quantum superposition phenomena between three approaching single-particle states in a quantum dot probed via the ground state of an adjacent quantum dot by single-electron resonant tunneling. The mixing is attributed to anisotropy and anharmonicity in realistic dot confining potentials. The pronounced anticrossing and transfer of strengths (both enhancement and suppression) between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance, an effect resembling coherent population trapping in a three-level-system of quantum and atom optics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000262535900060	Publication Date	2009-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 8.462; 2009 IF: 7.328
	Call Number	UA @ lucian @ c:irua:76019			Serial	382
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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	Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; van den Broeck, C.
	Title	Diffusion of interacting particles in discrete geometries			Type	A1 Journal article
	Year	2013	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	111	Issue	11	Pages	110601
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000324233800001	Publication Date	2013-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	22	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). ;			Approved	Most recent IF: 8.462; 2013 IF: 7.728
	Call Number	UA @ lucian @ c:irua:111176			Serial	699
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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	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles study of carbon impurities in CuInSe₂ and CuGaSe₂, present in non-vacuum synthesis methods			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	015104
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000347958600055	Publication Date	2015-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	6	Open Access
	Notes	FWO G015013; Hercules			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:122064			Serial	1215
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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	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Hydrogen impurities and native defects in CdO			Type	A1 Journal article
	Year	2011	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	110	Issue	6	Pages	063521,1-063521,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000295619300041	Publication Date	2011-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	13	Open Access
	Notes	; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ;			Approved	Most recent IF: 2.068; 2011 IF: 2.168
	Call Number	UA @ lucian @ c:irua:93613			Serial	1533
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	Author	Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
	Title	The interband optical absorption in silicon quantum wells : application of the 30-band k . p model			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	104	Issue	24	Pages	242103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interband optical absorption in Si/SiO2 quantum wells is calculated as function of the well width (W) and the evolution from an indirect to a direct gap material as function of the well width is investigated. In order to compute the electron states in the conduction band, the 30-band k . p model is employed, whereas the 6-band Luttinger-Kohn model is used for the hole states. We found that the effective direct band gap in the quantum well agrees very well with the W-2 scaling result of the single-band model. The interband matrix elements for linear polarized light oscillate with the quantum well width, which agrees qualitatively with a single band calculation. Our theoretical results indicate that the absorption can be maximized by a proper choice of the well width. However, the obtained absorption coefficients are at least an order of magnitude smaller than for a typical direct semiconductor even for a well width of 2 nm. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000337915000033	Publication Date	2014-06-18
	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	1	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: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:118448			Serial	1689
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	Author	Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M.
	Title	Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster			Type	A1 Journal article
	Year	2004	Publication	IEEE transactions on plasma science	Abbreviated Journal	Ieee T Plasma Sci
	Volume	32	Issue	2,2	Pages	569-572
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000222278400007	Publication Date	2004-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0093-3813;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.052	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.052; 2004 IF: 1.042
	Call Number	UA @ lucian @ c:irua:62453			Serial	1871
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