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	Author	Lamoen, D.; Michel, K.H.
	Title	Molecular structure, crystal field and orientational order in solid C₆₀			Type	H1 Book chapter
	Year	1994	Publication		Abbreviated Journal
	Volume		Issue		Pages	183-202
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos	A1994BE86T00011	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN	0-7923-3109-5	Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved
	Call Number	UA @ lucian @ c:irua:9355			Serial	2186
Permanent link to this record



	Author	Michel, K.H.; Lamoen, D.; David, W.I.F.
	Title	Orientational order and disorder in solid C₆₀ : theory and diffraction experiments			Type	A1 Journal article
	Year	1995	Publication	Acta crystallographica: section A: foundations of crystallography	Abbreviated Journal	Acta Crystallogr A
	Volume	51	Issue	3	Pages	365-374
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	A1995RB59400018	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0108-7673;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.307	Times cited	14	Open Access
	Notes				Approved	CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #
	Call Number	UA @ lucian @ c:irua:12189			Serial	2518
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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
Permanent link to this record



	Author	Lamoen, D.; Parrinello, M.
	Title	Geometry and electronic structure of porphyrines and porphyrazines			Type	A1 Journal article
	Year	1996	Publication	Chemical Physics Letters	Abbreviated Journal	Chem Phys Lett
	Volume	248	Issue		Pages	309
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1996TR41900002	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.897	Times cited	46	Open Access
	Notes				Approved	CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 #
	Call Number	UA @ lucian @ c:irua:15821			Serial	1329
Permanent link to this record



	Author	Jacobs, W.; Reynaerts, C.; Andries, S.; van den Akker, S.; Moonen, N.; Lamoen, D.
	Title	Analyzing the dispersion of cargo vapors around a ship’s superstructure by means of wind tunnel experiments			Type	A1 Journal article
	Year	2016	Publication	Journal of marine science and technology	Abbreviated Journal	J Mar Sci Tech-Japan
	Volume	21	Issue	21	Pages	758-766
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In a previous study, it was found that cargo tank operations like cleaning and venting, lead to higher cargo vapor concentrations around the ship’s superstructure. Can wind tunnel experiments confirm these findings? Is there an improvement when using higher outlets at high velocities compared to lower outlets with a low outlet velocity? Is there a relation between relative wind speed and measured concentration? These questions were investigated in the Peutz wind tunnel. By using a tracer gas for the wind tunnel experiments, concentration coefficients have been calculated for various settings. The study shows that using high-velocity outlets is an efficient way to keep concentrations as low as possible. The only exception is for relative wind directions from the bow. In this last case using a manhole as ventilation outlet leads to lower concentrations. With increasing wind speeds the building downwash effect resulted in higher concentration coefficients near the main deck. This study confirms our on-board measurements and suggests the lowering of the ventilation inlet of the accommodation, so that the high-velocity outlet can be used safely at all times.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000388260200015	Publication Date	2016-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0948-4280	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.838	Times cited	2	Open Access
	Notes	The authors would like to thank Peutz bv. at Molenhoek, the Netherlands, for providing the wind tunnel facilities and their assistance during the various stages of this research.			Approved	Most recent IF: 0.838
	Call Number	EMAT @ emat @ c:irua:138728			Serial	4326
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	Author	Lamoen, D.; Michel, K.H.
	Title	Coupling of orientational and translational modes in solid C60 and C70			Type	A1 Journal article
	Year	1999	Publication	Phase transitions	Abbreviated Journal	Phase Transit
	Volume	67	Issue		Pages	789
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000079806300017	Publication Date	2007-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0141-1594;1029-0338;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.06	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.06; 1999 IF: 0.622
	Call Number	UA @ lucian @ c:irua:27830			Serial	537
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	Author	Matthai, C.C.; Lamoen, D.; March, N.H.
	Title	Melting temperatures and possible precursor plastic phases of CCl₄and GeI₄as a function of pressure			Type	A1 Journal article
	Year	2016	Publication	Physics and chemistry of liquids	Abbreviated Journal	Phys Chem Liq
	Volume	54	Issue	54	Pages	130-134
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000365724100012	Publication Date	2015-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.145	Times cited		Open Access
	Notes	NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of			Approved	Most recent IF: 1.145
	Call Number	c:irua:130190			Serial	4029
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	Author	Lamoen, D.; March, N.H.
	Title	Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface			Type	A1 Journal article
	Year	2000	Publication	Physics And Chemistry Of Liquids	Abbreviated Journal	Phys Chem Liq
	Volume	38	Issue		Pages	495-504
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000087986300011	Publication Date	2007-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.145	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.145; 2000 IF: 0.267
	Call Number	UA @ lucian @ c:irua:27831			Serial	1362
Permanent link to this record



	Author	Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D.
	Title	Some properties of a model liquid of C60 buckyballs			Type	A1 Journal article
	Year	2002	Publication	Physics And Chemistry Of Liquids	Abbreviated Journal	Phys Chem Liq
	Volume	40	Issue		Pages	457
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000178012900008	Publication Date	2004-04-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.145	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.145; 2002 IF: 0.533
	Call Number	UA @ lucian @ c:irua:41407			Serial	3055
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	Author	Leys, F.E.; March, N.H.; Lamoen, D.
	Title	Relativistic virial relations for both homogeneous and spatially varying electron liquids			Type	A1 Journal article
	Year	2004	Publication	Physics And Chemistry Of Liquids	Abbreviated Journal	Phys Chem Liq
	Volume	42	Issue		Pages	423-431
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000222750800010	Publication Date	2004-07-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	1.145	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.145; 2004 IF: 0.478
	Call Number	UA @ lucian @ c:irua:47379			Serial	2862
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	Author	Matthai, C.C.; March, N.H.; Lamoen, D.
	Title	Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge			Type	A1 Journal article
	Year	2009	Publication	Physics and chemistry of liquids	Abbreviated Journal	Phys Chem Liq
	Volume	47	Issue	6	Pages	607-613
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000273047400003	Publication Date	2009-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.145	Times cited	1	Open Access
	Notes	BoF			Approved	Most recent IF: 1.145; 2009 IF: 0.580
	Call Number	UA @ lucian @ c:irua:80653			Serial	3376
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	Author	Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S.
	Title	ALN nanoparticles XANES analysis: local atomic and electronic structure			Type	A1 Journal article
	Year	2007	Publication	Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment	Abbreviated Journal	Nucl Instrum Meth A
	Volume	575	Issue	1/2	Pages	85-87
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Elsevier	Place of Publication	Amsterdam	Editor
	Language		Wos	000247146600021	Publication Date	2007-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-9002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.362	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.362; 2007 IF: 1.114
	Call Number	UA @ lucian @ c:irua:64755			Serial	89
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	Author	Govaerts, K.; Partoens, B.; Lamoen, D.
	Title	Extended homologous series of Sn–O layered systems: A first-principles study			Type	A1 Journal article
	Year	2016	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	243	Issue	243	Pages	36-43
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000381544200007	Publication Date	2016-06-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	10	Open Access
	Notes	We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. 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.			Approved	Most recent IF: 1.554
	Call Number	c:irua:134037			Serial	4085
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	Author	Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
	Title	First-principles study of defects at Σ3 grain boundaries in CuGaSe2			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume		Issue		Pages	114263
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract	We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652668500013	Publication Date	2021-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	1	Open Access	OpenAccess
	Notes	Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.554
	Call Number	EMAT @ emat @c:irua:176544			Serial	6703
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	Author	Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D.
	Title	Plasmonic effects in the neutralization of slow ions at a metallic surface			Type	A1 Journal Article
	Year	2023	Publication	Contributions to Plasma Physics	Abbreviated Journal	Contrib. Plasma Phys
	Volume		Issue		Pages
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001067651300001	Publication Date	2023-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0863-1042	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.6	Times cited		Open Access	Not_Open_Access
	Notes	We acknowledge the 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 FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.6; 2023 IF: 1.44
	Call Number	EMAT @ emat @c:irua:200330			Serial	8962
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	Author	Lamoen, D.; March, N.H.
	Title	Orientational disorder in some molecular solids in relation to the boson peak in glasses			Type	A1 Journal article
	Year	2009	Publication	Physics letters : A	Abbreviated Journal	Phys Lett A
	Volume	373	Issue	7	Pages	799-800
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000263515500020	Publication Date	2009-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0375-9601;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.772	Times cited	3	Open Access
	Notes	Bof			Approved	Most recent IF: 1.772; 2009 IF: 2.009
	Call Number	UA @ lucian @ c:irua:72917			Serial	2516
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	Author	Titantah, J.T.; Lamoen, D.
	Title	First-principles characterization of amorphous carbon nitride systems: structural and electronic properties			Type	A1 Journal article
	Year	2006	Publication	Physica status solidi: A: applied research	Abbreviated Journal	Phys Status Solidi A
	Volume	203	Issue	12	Pages	3191-3197
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000240967400032	Publication Date	2006-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;1862-6319;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.775; 2006 IF: NA
	Call Number	UA @ lucian @ c:irua:61003			Serial	1205
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	Author	Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G.
	Title	Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond			Type	A1 Journal article
	Year	2013	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	210	Issue	10	Pages	1976-1984
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000329299700025	Publication Date	2013-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	37	Open Access
	Notes	262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES			Approved	Most recent IF: 1.775; 2013 IF: 1.525
	Call Number	UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821			Serial	41
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	Author	Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G.
	Title	Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared			Type	A1 Journal article
	Year	2017	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	8	Issue	8	Pages	14925
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000397799700001	Publication Date	2017-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	37	Open Access	OpenAccess
	Notes	The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. 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. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara			Approved	Most recent IF: 12.124
	Call Number	EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203			Serial	4538
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	Author	Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C.
	Title	Identification of a Robust and Durable FeN₄C_xCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand			Type	A1 Journal article
	Year	2022	Publication	ACS catalysis	Abbreviated Journal	Acs Catal
	Volume		Issue		Pages	7541-7549
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Although recent studies have advanced the understanding of pyrolyzed Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000823193100001	Publication Date	2022-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access	OpenAccess
	Notes	Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ;			Approved	Most recent IF: 12.9
	Call Number	EMAT @ emat @c:irua:189000			Serial	7073
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	Author	Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K.
	Title	Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping			Type	A1 Journal article
	Year	2016	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	10	Issue	10	Pages	8778-8787
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials.
	Address	Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000384399300073	Publication Date	2016-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	15	Open Access
	Notes	The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N).			Approved	Most recent IF: 13.942
	Call Number	EMAT @ emat @ c:irua:136269			Serial	4294
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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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	Author	Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D.
	Title	First-principles study of CO and OH adsorption on in-doped ZnO surfaces			Type	A1 Journal article
	Year	2019	Publication	The journal of physics and chemistry of solids	Abbreviated Journal	J Phys Chem Solids
	Volume	132	Issue		Pages	172-181
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472124700023	Publication Date	2019-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3697	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.059	Times cited	7	Open Access	Not_Open_Access: Available from 26.04.2021
	Notes	FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI;			Approved	Most recent IF: 2.059
	Call Number	EMAT @ emat @UA @ admin @ c:irua:159656			Serial	5170
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	Author	Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B.
	Title	A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO			Type	A1 Journal article
	Year	2013	Publication	The journal of physics and chemistry of solids	Abbreviated Journal	J Phys Chem Solids
	Volume	74	Issue	1	Pages	45-50
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000311062500009	Publication Date	2012-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3697;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.059	Times cited	36	Open Access
	Notes	Fwo; Bof-Nio			Approved	Most recent IF: 2.059; 2013 IF: 1.594
	Call Number	UA @ lucian @ c:irua:101782			Serial	3004
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	Author	Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	120	Issue	120	Pages	085707
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383913400074	Publication Date	2016-08-30
	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	29	Open Access
	Notes	We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. 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), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI.			Approved	Most recent IF: 2.068
	Call Number	c:irua:135089			Serial	4113
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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	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	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	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	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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