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	Author	Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B.
	Title	Perovskite transparent conducting oxides : an ab initio study			Type	A1 Journal article
	Year	2013	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	25	Issue	41	Pages	415503
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000324920400011	Publication Date	2013-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	17	Open Access
	Notes	FWO;Hercules			Approved	Most recent IF: 2.649; 2013 IF: 2.223
	Call Number	UA @ lucian @ c:irua:110495			Serial	2574
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	Author	Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B.
	Title	Strain-induced band gaps in bilayer graphene			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	12	Pages	125403-125403,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301113200005	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	53	Open Access
	Notes	; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97181			Serial	3168
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	Author	Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V.
	Title	Anisotropic type-I superconductivity and anomalous superfluid density in OsB2			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	144506
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385622500009	Publication Date	2016-10-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	19	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @ c:irua:139020			Serial	4338
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	Author	Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
	Title	High throughput first-principles calculations of bixbyite oxides for TCO applications			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	33	Pages	17724-17733
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000341064800041	Publication Date	2014-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	23	Open Access
	Notes	; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ;			Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:118263			Serial	1469
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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.; 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	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	80	Issue	24	Pages	245422,1-245422,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000273229200126	Publication Date	2009-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	113	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:80578			Serial	1535
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	Author	Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B.
	Title	Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	118	Issue	118	Pages	104306
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361636900031	Publication Date	2015-09-09
	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	3	Open Access
	Notes	This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen.			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:128729			Serial	4056
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	Author	Austing, D.G.; Payette, C.; Nair, S.V.; Yu, G.; Gupta, J.A.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer			Type	A1 Journal article
	Year	2009	Publication	Physica status solidi: C: conferences and critical reviews	Abbreviated Journal
	Volume	6	Issue	4	Pages	940-943
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000266597600040	Publication Date	2008-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6351;1610-1642;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:86927			Serial	2953
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	Author	Payette, C.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Coherent three-level mixing in an electronic quantum dot			Type	A1 Journal article
	Year	2009	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	102	Issue	2	Pages	026808,1-026808,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We observe magnetic-field-induced level mixing and quantum superposition phenomena between three approaching single-particle states in a quantum dot probed via the ground state of an adjacent quantum dot by single-electron resonant tunneling. The mixing is attributed to anisotropy and anharmonicity in realistic dot confining potentials. The pronounced anticrossing and transfer of strengths (both enhancement and suppression) between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance, an effect resembling coherent population trapping in a three-level-system of quantum and atom optics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000262535900060	Publication Date	2009-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 8.462; 2009 IF: 7.328
	Call Number	UA @ lucian @ c:irua:76019			Serial	382
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	Author	Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
	Title	30-band k\cdot p model of electron and hole states in silicon quantum wells			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	20	Pages	205306
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000327161500007	Publication Date	2013-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	10	Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:112704			Serial	18
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	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Electric field tuning of the band gap in four layers of graphene with different stacking order			Type	P1 Proceeding
	Year	2012	Publication	Proceedings of the Society of Photo-optical Instrumentation Engineers T2 – Conference on Photonics and Micro and Nano-structured Materials, JUN 28-30, 2011, Yerevan, ARMENIA	Abbreviated Journal
	Volume		Issue		Pages	84140-84148
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We investigated the effect of different stacking order of the four graphene layer system on the induced band gap when positively charged top and negatively charged back gates are applied to the system. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We show that the electric field does not open an energy gap if the multilayer graphene system contains a trilayer part with the ABA Bernal stacking.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303856600012	Publication Date	2012-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	8414	Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), and the BelgianScience Policy (IAP). One of us (A.A.A.) was supported by a fellowship from the Belgian Federal Science Policy Office (BELSPO). ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:113046			Serial	886
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	Author	Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Doping anatase TiO₂with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	1945-1952
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000394426400027	Publication Date	2016-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	19	Open Access	OpenAccess
	Notes	We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp.			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @ c:irua:140835			Serial	4421
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	Author	Couet, S.; Peelaers, H.; Trekels, M.; Houben, K.; Petermann, C.; Hu, M.Y.; Zhao, J.Y.; Bi, W.; Alp, E.E.; Menéndez, E.; Partoens, B.; Peeters, F.M.; Van Bael, M.J.; Vantomme, A.; Temst, K.;
	Title	Interplay between lattice dynamics and superconductivity in Nb₃Sn thin films			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	4	Pages	045437-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the link between superconductivity and atomic vibrations in Nb3Sn films with a thickness ranging from 10 to 50 nm. The challenge of measuring the phonon density of states (PDOS) of these films has been tackled by employing the technique of nuclear inelastic scattering by Sn-119 isotopes to reveal the Sn-partial phonon density of states. With the support of ab initio calculations, we evaluate the effect of reduced film thickness on the PDOS. This approach allows us to estimate the changes in superconducting critical temperature T-c induced by phonon confinement, which turned out to be limited to a few tenths of K. The presented method is successful for the Nb3Sn system and paves the way for more systematic studies of the role of phonon confinement in Sn-containing superconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000322529900004	Publication Date	2013-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; The authors would like to cordially thank Dr. Rudolf Ruffer from the nuclear resonant scattering group of the ESRF for the support and gratefully acknowledge the ESRF for providing beamtime for the preliminary phonon study. S. C., K. H., and E. M. thank the Flemish Science Foundation (FWO-Vl) for their personal fellowship. This work was supported by FWO-Vl, the Methusalem program of the Flemish government, and the Concerted Research Action program (GOA/09/ 006) and (GOA/14/007). Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109801			Serial	1702
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Adsorption of small molecules on graphene			Type	A1 Journal article
	Year	2009	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	40	Issue	4/5	Pages	860-862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000265870200058	Publication Date	2008-12-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	116	Open Access
	Notes				Approved	Most recent IF: 1.163; 2009 IF: 0.778
	Call Number	UA @ lucian @ c:irua:77030			Serial	65
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	Author	De Beule, C.; Zarenia, M.; Partoens, B.
	Title	Transmission in graphene-topological insulator heterostructures			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	115424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000399216700004	Publication Date	2017-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	4	Open Access
	Notes	; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:143652			Serial	4609
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	Author	Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M.
	Title	Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	115438
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000399141200003	Publication Date	2017-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	18	Open Access
	Notes	; This work was partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:142428			Serial	4613
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Paramagnetic adsorbates on graphene: a charge transfer analysis			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	92	Issue	24	Pages	243125,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000256934900099	Publication Date	2008-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	79	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged.			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:69619			Serial	2552
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	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	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Native point defects in CuIn_1-xGa_xSe₂ : hybrid density functional calculations predict the origin of p- and n-type conductivity			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	40	Pages	22299-22308
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000343072800042	Publication Date	2014-09-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	43	Open Access
	Notes	; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ;			Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:120465			Serial	2284
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Graphene: a perfect nanoballoon			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	93	Issue	19	Pages	193107,1-193107,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000260944100090	Publication Date	2008-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	295	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP).			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:73196			Serial	1368
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	Author	Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
	Title	Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties			Type	A1 Journal article
	Year	2014	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	90	Issue	5	Pages	052139
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000345251500004	Publication Date	2014-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	8	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G.0388.11. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, Department EWI. ;			Approved	Most recent IF: 2.366; 2014 IF: 2.288
	Call Number	UA @ lucian @ c:irua:122134			Serial	700
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	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M.
	Title	Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl₂O₄, ZnGa₂O₄ and ZnIn₂O₄			Type	A1 Journal article
	Year	2011	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	13	Issue	6	Pages	063002-063002,11
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000292137500002	Publication Date	2011-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	98	Open Access
	Notes	Iwt; Fwo; Bof-Noi			Approved	Most recent IF: 3.786; 2011 IF: 4.177
	Call Number	UA @ lucian @ c:irua:89555			Serial	1008
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	Author	Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; van den Broeck, C.
	Title	Diffusion of interacting particles in discrete geometries			Type	A1 Journal article
	Year	2013	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	111	Issue	11	Pages	110601
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000324233800001	Publication Date	2013-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	22	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). ;			Approved	Most recent IF: 8.462; 2013 IF: 7.728
	Call Number	UA @ lucian @ c:irua:111176			Serial	699
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	Author	Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B.
	Title	Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085135
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000408342600003	Publication Date	2017-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @c:irua:145703			Serial	4703
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	Author	Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M.
	Title	Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters			Type	A1 Journal article
	Year	2009	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	21	Issue	15	Pages	155301,1-155301,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000264708600007	Publication Date	2009-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.649; 2009 IF: 1.964
	Call Number	UA @ lucian @ c:irua:76412			Serial	1384
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	Author	De Beule, C.; Saniz, R.; Partoens, B.
	Title	Crystalline topological states at a topological insulator junction			Type	A1 Journal article
	Year	2019	Publication	The journal of physics and chemistry of solids	Abbreviated Journal	J Phys Chem Solids
	Volume	128	Issue	128	Pages	144-151
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472693100013	Publication Date	2018-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3697	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.059	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 2.059
	Call Number	UA @ admin @ c:irua:161391			Serial	5385
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	Author	De Beule, C.; Partoens, B.
	Title	Gapless interface states at the junction between two topological insulators			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	11	Pages	115113-115116
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider a junction between two topological insulators and calculate the properties of the interface states with an effective low-energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close resemblance to bilayer graphene, as both result from the hybridization of Dirac cones. We find gapless interface states not only when the helicity directions of the topological surface states are oppositely oriented, but they can also exist if they are equally oriented. Furthermore, we find that the existence of the interface states can be understood from the closing of the bulk gap when the helicity changes orientation. Recently superluminal tachyonic excitations were also claimed to exist at the interface between topological insulators. However, here we show that these interface states do not exist. DOI: 10.1103/PhysRevB.87.115113
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000316101100002	Publication Date	2013-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	8	Open Access
	Notes	; The authors would like to thank Dr. O. Leenaerts for the helpful discussions. This work was supported by the Research Foundation Flanders (FWO). ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:108282			Serial	1316
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	Author	Austing, D.G.; Payette, C.; Yu, G.; Gupta, J.A.; Aers, G.C.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Characterization and modeling of single-particle energy levels and resonant currents in a coherent quantum dot mixer			Type	P1 Proceeding
	Year	2011	Publication	AIP conference proceedings T2 – 30th International Conference on the Physics of Semiconductors (ICPS-30), JUL 25-30, 2010, Seoul, SOUTH KOREA	Abbreviated Journal
	Volume		Issue		Pages	1-2
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract	We characterize and model the single-particle energy level position and resonant current strength at a three-level crossing in a coherent mixer composed of two weakly coupled vertical quantum dots. In addition to clear anticrossing behavior, an otherwise strong resonance is completely extinguished at the center of the crossing. Despite the strong variation in energy level position and resonant current strength throughout the crossing region, the resonance widths and the sum of the branch currents are found to be approximately constant.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000301053000453	Publication Date	2011-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	1399	Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:113070			Serial	314
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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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