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	Author	Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C.
	Title	Approaches to calculation of exciton interaction energies for a molecular dimer			Type	A1 Journal article
	Year	2004	Publication	Journal Of Physical Chemistry B	Abbreviated Journal	J Phys Chem B
	Volume	108	Issue		Pages	19155-19162
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000225695100015	Publication Date	2004-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	35	Open Access
	Notes				Approved	Most recent IF: 3.177; 2004 IF: 3.834
	Call Number	UA @ lucian @ c:irua:50259			Serial	147
Permanent link to this record



	Author	Rosenauer, A.; Schowalter, M.; Titantah, J.T.; Lamoen, D.
	Title	An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy			Type	A1 Journal article
	Year	2008	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	108	Issue	12	Pages	1504-1513
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Thermal diffuse scattered electrons significantly contribute to high-resolution transmission electron microscopy images. Their intensity adds to the background and is peaked at positions of atomic columns. In this paper we suggest an approximation to simulate intensity of thermal diffuse scattered electrons in plane-wave illumination transmission electron microscopy using an emission-potential multislice algorithm which is computationally less intensive than the frozen lattice approximation or the mutual intensity approach. Intensity patterns are computed for Au and InSb for different crystal orientations. These results are compared with intensities from the frozen lattice approximation based on uncorrelated vibration of atoms as well as with the frozen phonon approximation for Au. The frozen phonon method uses a detailed phonon model based on force constants we computed by a density functional theory approach. The comparison shows that our suggested emission-potential method is in close agreement with both the frozen lattice and the frozen phonon approximations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000260808300002	Publication Date	2008-04-21
	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	25	Open Access
	Notes				Approved	Most recent IF: 2.843; 2008 IF: 2.629
	Call Number	UA @ lucian @ c:irua:72919			Serial	1033
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	Author	Claes, J.; Partoens, B.; Lamoen, D.
	Title	Decoupled DFT-1/2 method for defect excitation energies			Type	A1 Journal Article
	Year	2023	Publication	Physical Review B	Abbreviated Journal	Phys. Rev. B
	Volume	108	Issue	12	Pages	125306
	Keywords	A1 Journal Article; Condensed Matter Theory (CMT) ;
	Abstract	The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001089302800003	Publication Date	2023-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	Not_Open_Access
	Notes	This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie).			Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	CMT @ cmt @c:irua:201287			Serial	8976
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	Author	Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D.
	Title	First-principles calculations of 002 structure factors for electron scattering in strained In_xGa_1-xAs			Type	A1 Journal article
	Year	2005	Publication		Abbreviated Journal
	Volume	107	Issue		Pages	151-154
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0930-8989	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:72916			Serial	1202
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	Author	Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.
	Title	Measurement of the mean inner potential of ZnO nanorods by transmission electron holography			Type	A1 Journal article
	Year	2005	Publication	Microscopy of Semiconducting Materials	Abbreviated Journal
	Volume	107	Issue		Pages	303-306
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title	SPRINGER PROCEEDINGS IN PHYSICS	Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0930-8989	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:72914			Serial	1962
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	Author	Kruse, P.; Schowalter, M.; Lamoen, D.; Rosenauer, A.; Gerthsen, D.
	Title	Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography			Type	A1 Journal article
	Year	2006	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	106	Issue	2	Pages	105-113
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000234535900005	Publication Date	2005-07-29
	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	50	Open Access
	Notes				Approved	Most recent IF: 2.843; 2006 IF: 1.706
	Call Number	UA @ lucian @ c:irua:56143			Serial	678
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	Author	Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
	Title	Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease			Type	A1 Journal article
	Year	2005	Publication	International Journal Of Quantum Chemistry	Abbreviated Journal	Int J Quantum Chem
	Volume	105	Issue	3	Pages	292-299
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000232232300009	Publication Date	2005-07-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-7608;1097-461X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.92	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 2.92; 2005 IF: 1.192
	Call Number	UA @ lucian @ c:irua:54919			Serial	30
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga_1-xIn_xAs/GaAs quantum wells			Type	A1 Journal article
	Year	2009	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	105	Issue	8	Pages	084310,1-084310,8
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000268064700149	Publication Date	2009-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.068	Times cited		Open Access
	Notes	Fwo G.0425.05; Esteem 026019			Approved	Most recent IF: 2.068; 2009 IF: 2.072
	Call Number	UA @ lucian @ c:irua:78282			Serial	2160
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Bond length variation in Ga_1-xIn_xAs crystals from the Tersoff potential			Type	A1 Journal article
	Year	2007	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	101	Issue	12	Pages	123508,1-4
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000247625700034	Publication Date	2007-06-20
	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	19	Open Access
	Notes				Approved	Most recent IF: 2.068; 2007 IF: 2.171
	Call Number	UA @ lucian @ c:irua:67460			Serial	247
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	Author	Lamoen, D.; Michel, K.H.
	Title	Crystal field, orientational order, and lattice contraction in solid C₆₀			Type	A1 Journal article
	Year	1994	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	101	Issue		Pages	1435-1443
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1994NW97900058	Publication Date	2002-07-26
	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	2.952	Times cited	39	Open Access
	Notes				Approved	CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
	Call Number	UA @ lucian @ c:irua:9361			Serial	554
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	Author	Bercx, M.; Partoens, B.; Lamoen, D.
	Title	Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	8	Pages	085413
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use first-principles density functional theory calculations to acquire the necessary input and introduce the concept of electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain yield spectra that match closely to the experimental results of Hagstrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458367800010	Publication Date	2019-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access	OpenAccess
	Notes	We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. 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 FWOVlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 3.836
	Call Number	EMAT @ emat @UA @ admin @ c:irua:157174			Serial	5154
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	Author	Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B.
	Title	Quasiparticle energies and uniaxial pressure effects on the properties of SnO₂			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	97	Issue		Pages	261901-261901,3
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000285768100015	Publication Date	2010-12-28
	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	23	Open Access
	Notes	Iwt; Fwo; Bof-Noi			Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:85759			Serial	2803
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	Author	Zhang, M.-L.; March, N.H.; Peeters, A.; van Alsenoy, C.; Howard, I.; Lamoen, D.; Leys, F.
	Title	Loss rate of a plasticizer in a nylon matrix calculated using macroscopic reaction-diffusion kinetics			Type	A1 Journal article
	Year	2003	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	93	Issue		Pages	1525-1532
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000180630200031	Publication Date	2003-02-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	2.068	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.068; 2003 IF: 2.171
	Call Number	UA @ lucian @ c:irua:41405			Serial	1844
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	Author	Lamoen, D.; Michel, K.H.
	Title	Crystal field and molecular structure of solid C₆₀			Type	A1 Journal article
	Year	1993	Publication	Zeitschrift für Physik : B : condensed matter	Abbreviated Journal
	Volume	92	Issue		Pages	323-330
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	A1993MC88000005	Publication Date	2005-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0722-3277;1434-6036;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	25	Open Access
	Notes				Approved	PHYSICS, CONDENSED MATTER 11/54 Q1 #
	Call Number	UA @ lucian @ c:irua:5777			Serial	553
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	Author	Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D.
	Title	Effect of Bi bilayers on the topological states of Bi₂Se₃ : a first-principles study			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	90	Issue	15	Pages	155124
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000343773200001	Publication Date	2014-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	30	Open Access
	Notes	; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:119527			Serial	800
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	Author	Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
	Title	Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	5	Pages	054106-54109
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000332420900001	Publication Date	2014-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	Fwo; Hercules			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:114910			Serial	1487
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	Author	Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D.
	Title	Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold			Type	A1 Journal article
	Year	2006	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	88	Issue	23	Pages	Artn 232108
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000238914500031	Publication Date	2006-06-19
	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	8	Open Access
	Notes				Approved	Most recent IF: 3.411; 2006 IF: 3.977
	Call Number	UA @ lucian @ c:irua:60581			Serial	33
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	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Erratum : First-principles study of possible shallow donors in ZnAl₂O₄ spinel [Phys. Rev. B 87, 174101 (2013)]			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	5	Pages	059905-2
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000323572600009	Publication Date	2013-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:110015			Serial	1080
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	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	First-principles study of possible shallow donors in ZnAl₂O₄ spinel			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	17	Pages	174101-174107
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000318653300001	Publication Date	2013-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	50	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:108769			Serial	1219
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	Author	Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	van der Waals bonding and the quasiparticle band structure of SnO from first principles			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	23	Pages	235210-235217
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000321061000003	Publication Date	2013-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	50	Open Access
	Notes	IWT; FWO; Hercules			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109596			Serial	3835
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	Author	Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P.
	Title	Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures			Type	A1 Journal article
	Year	2005	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	86	Issue		Pages	112102
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000228050700042	Publication Date	2005-03-04
	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	15	Open Access
	Notes				Approved	Most recent IF: 3.411; 2005 IF: 4.127
	Call Number	UA @ lucian @ c:irua:51764			Serial	31
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	Author	Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	16	Pages	165207
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000310131300008	Publication Date	2012-10-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	7	Open Access
	Notes	Iwt; Fwo; Bof-Noi			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101780			Serial	202
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	Author	Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Influence of Al concentration on the optoelectronic properties of Al-doped MgO			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	20	Pages	205129-5
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000311605000003	Publication Date	2012-11-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:105137			Serial	1612
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	Author	Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.; Waag, A.
	Title	Measurement of the mean inner potential of ZnO nanorods by transmission electron holography			Type	A1 Journal article
	Year	2005	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	86	Issue	15	Pages
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000228901600121	Publication Date	2005-04-06
	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	5	Open Access
	Notes				Approved	Most recent IF: 3.411; 2005 IF: 4.127
	Call Number	UA @ lucian @ c:irua:54917			Serial	1963
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	Author	Schowalter, M.; Lamoen, D.; Kruse, P.; Gerthsen, D.; Rosenauer, A.
	Title	First-principles calculations of the mean inner Coulomb potential for sphalerite type II.VI semiconductors			Type	A1 Journal article
	Year	2004	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	85	Issue	21	Pages	4938-4940
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000225300600037	Publication Date	2004-11-24
	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	16	Open Access
	Notes				Approved	Most recent IF: 3.411; 2004 IF: 4.308
	Call Number	UA @ lucian @ c:irua:49657			Serial	1203
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	Author	Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
	Title	Stability of Sb-Te layered structures : first-principles study			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	14	Pages	144114-144114,8
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303115400004	Publication Date	2012-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	14	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98255			Serial	3129
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	Author	Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G.
	Title	Electronic reconstruction at n-type SrTiO₃/LaAlO₃ interfaces			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	8	Pages	085113,1-085113,6
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000275053300040	Publication Date	2010-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	25	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768			Serial	1005
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Size effects and strain state of Ga_1-xIn_xAs/GaAs multiple quantum wells: Monte Carlo study			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	78	Issue	16	Pages	165326,1-165326,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000260574500084	Publication Date	2008-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:72920			Serial	3036
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Temperature effect on the 002 structure factor of ternary Ga_1-xIn_xAs crystals			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	76	Issue	7	Pages	073303,1-4
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000249155300011	Publication Date	2007-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:66116			Serial	3499
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	Author	Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J.
	Title	Interstitial defects in the van der Waals gap of Bi₂Se₃			Type	A1 Journal article
	Year	2019	Publication	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online)	Abbreviated Journal	Acta Crystallogr B
	Volume	75	Issue	4	Pages	717-732
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480512600024	Publication Date	2019-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.032	Times cited		Open Access
	Notes	University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 2.032
	Call Number	EMAT @ emat @c:irua:161847			Serial	5295
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