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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	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite			Type	A1 Journal article
	Year	2009	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	47	Issue	10	Pages	2501-2510
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000268429000025	Publication Date	2009-05-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	12	Open Access
	Notes	Fwo G.0425.05; Esteem 026019			Approved	Most recent IF: 6.337; 2009 IF: 4.504
	Call Number	UA @ lucian @ c:irua:77973			Serial	638
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	Author	Titantah, J.T.; Lamoen, D.
	Title	sp³/sp² characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques			Type	A1 Journal article
	Year	2005	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	43	Issue	6	Pages	1311-1316
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000228676400022	Publication Date	2005-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	70	Open Access
	Notes				Approved	Most recent IF: 6.337; 2005 IF: 3.419
	Call Number	UA @ lucian @ c:irua:51762			Serial	3558
Permanent link to this record



	Author	Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F.
	Title	Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods			Type	A1 Journal article
	Year	2019	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	31	Issue	15	Pages	5900-5908
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480826900060	Publication Date	2019-08-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	6	Open Access
	Notes	; ;			Approved	Most recent IF: 9.466
	Call Number	EMAT @ emat @c:irua:161814			Serial	5291
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	Author	Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb₂Sb₂O₇Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue	7	Pages	2863-2873
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526394000016	Publication Date	2020-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	8	Open Access	OpenAccess
	Notes	Universiteit Antwerpen; Belgian Federal Science Policy Office;			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:168819			Serial	6363
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	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
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	Author	Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Accurate pseudopotential description of the GW bandstructure of ZnO			Type	A1 Journal article
	Year	2011	Publication	Computer physics communications	Abbreviated Journal	Comput Phys Commun
	Volume	182	Issue	9	Pages	2029-2031
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000292675100062	Publication Date	2011-02-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4655;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.936	Times cited	18	Open Access
	Notes	; ;			Approved	Most recent IF: 3.936; 2011 IF: 3.268
	Call Number	UA @ lucian @ c:irua:90761			Serial	51
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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	Dadsetani, M.; Titantah, J.T.; Lamoen, D.
	Title	Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond			Type	A1 Journal article
	Year	2010	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	19	Issue	1	Pages	73-77
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000274234500013	Publication Date	2009-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	11	Open Access
	Notes	Goa; Esteem 026019			Approved	Most recent IF: 2.561; 2010 IF: 1.825
	Call Number	UA @ lucian @ c:irua:79444			Serial	29
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	Author	Titantah, J.T.; Lamoen, D.
	Title	Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles			Type	A1 Journal article
	Year	2007	Publication	Diamond And Related Materials	Abbreviated Journal	Diam Relat Mater
	Volume	16	Issue	3	Pages	581-588
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000244827100028	Publication Date	2007-01-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	77	Open Access
	Notes				Approved	Most recent IF: 2.561; 2007 IF: 1.788
	Call Number	UA @ lucian @ c:irua:63842			Serial	277
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	Author	Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M.
	Title	Charge Localization and Magnetic Correlations in the Refined Structure of U₃O₇			Type	A1 Journal article
	Year	2021	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
	Volume	60	Issue	14	Pages	10550-10564
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000675430900049	Publication Date	2021-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited		Open Access	OpenAccess
	Notes	Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part 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. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:179907			Serial	6801
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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	Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Ab initio study of shallow acceptors in bixbyite V₂O₃			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	015703
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000347958600067	Publication Date	2015-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	3	Open Access
	Notes	FWO G015013; Hercules			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:122728			Serial	35
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	Author	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	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles study of carbon impurities in CuInSe₂ and CuGaSe₂, present in non-vacuum synthesis methods			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	015104
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000347958600055	Publication Date	2015-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	6	Open Access
	Notes	FWO G015013; Hercules			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:122064			Serial	1215
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	Author	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	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	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	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	Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
	Title	Conformational analysis of TMC114, a novel HIV-1 protease inhibitor			Type	A1 Journal article
	Year	2008	Publication	Journal of Chemical Information and Modeling	Abbreviated Journal	J Chem Inf Model
	Volume	48	Issue	1	Pages	99-108
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000252713700009	Publication Date	2008-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9596;1549-960X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.76	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 3.76; 2008 IF: 3.643
	Call Number	UA @ lucian @ c:irua:67463			Serial	491
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	Author	Lamoen, D.; Persson, B.N.J.
	Title	Adsorption of potassium and oxygen on graphite: a theoretical study			Type	A1 Journal article
	Year	1998	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	108	Issue		Pages	3332-3341
	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	000074379600032	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	2.965	Times cited	91	Open Access
	Notes				Approved	Most recent IF: 2.965; 1998 IF: 3.147
	Call Number	UA @ lucian @ c:irua:19420			Serial	64
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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	Leys, F.E.; March, N.H.; Lamoen, D.
	Title	Thermodynamic consistency and integral equations for the liquid structure			Type	A1 Journal article
	Year	2002	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	117	Issue		Pages	10726
	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	000179495000031	Publication Date	2002-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	2.965	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.965; 2002 IF: 2.998
	Call Number	UA @ lucian @ c:irua:41406			Serial	3634
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	Author	Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D.
	Title	Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60			Type	A1 Journal article
	Year	2004	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	121	Issue		Pages	321
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000222112100035	Publication Date	2004-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.965; 2004 IF: 3.105
	Call Number	UA @ lucian @ c:irua:47380			Serial	3830
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	Author	Nikolaev, A.V.; Lamoen, D.; Partoens, B.
	Title	Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions			Type	A1 Journal article
	Year	2016	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	145	Issue	145	Pages	014101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379584700003	Publication Date	2016-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes	A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov.			Approved	Most recent IF: 2.965
	Call Number	c:irua:134290			Serial	4099
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	Author	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	Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M.
	Title	Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x			Type	A1 Journal article
	Year	2020	Publication	Journal Of Nuclear Materials	Abbreviated Journal	J Nucl Mater
	Volume	541	Issue		Pages	152403
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000575165800006	Publication Date	2020-08-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3115	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.1	Times cited		Open Access	OpenAccess
	Notes	This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged.			Approved	Most recent IF: 3.1; 2020 IF: 2.048
	Call Number	EMAT @ emat @c:irua:172464			Serial	6402
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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
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	Author	Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D.
	Title	Graphane- and fluorographene-based quantum dots			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	31	Pages	16242-16247
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000323082300046	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	14	Open Access
	Notes	FWO; GOW; Hercules			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109457			Serial	1367
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	Author	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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