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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
Permanent link to this record



	Author	Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	Lattice dynamics in Sn nanoislands and cluster-assembled films			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	15	Pages	155413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000401762400008	Publication Date	2017-04-11
	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	5	Open Access
	Notes	; This work was supported by the Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144305			Serial	4667
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	Author	Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V.
	Title	Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB₂			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	9	Pages	094510
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000410166800008	Publication Date	2017-09-11
	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	56	Open Access
	Notes	; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. 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). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145623			Serial	4741
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	Author	Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V.
	Title	Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations : the case of FeB₄			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	1	Pages	014503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely from first principles. This method can be generally applied to materials where electron-phonon coupling and spin fluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride (FeB4) with experimental T-c similar to 2.4 K [H. Gou et al., Phys. Rev. Lett, 111, 157002 (2013)]. We prove that FeB4 is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a large Stoner interaction strength, I = 1.5 eV, as calculated from first principles. The other important factor is its Fermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resulting susceptibility has a ferromagnetic peak around q = 0, from which we calculated the repulsive interaction between Cooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phonon interaction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashberg theory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very strongly depleted due to coupling to the spin fluctuations. The critical temperature decreases from T-c = 41 K, if they are not taken into account, to T-c = 1.7 K, in good agreement with the experimental value.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000419229100004	Publication Date	2018-01-04
	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	23	Open Access
	Notes	; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation Flanders (FWO) and the Flemish Government-department EWI. Anisotropic Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:148447UA @ admin @ c:irua:148447			Serial	4866
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	Author	Li, L.L.; Partoens, B.; Peeters, F.M.
	Title	Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	15	Pages	155424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000430459400005	Publication Date	2018-04-20
	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	26	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752			Serial	4988
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	Author	Bercx, M.; Partoens, B.; Lamoen, D.
	Title	Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	8	Pages	085413
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use first-principles density functional theory calculations to acquire the necessary input and introduce the concept of electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain yield spectra that match closely to the experimental results of Hagstrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458367800010	Publication Date	2019-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access	OpenAccess
	Notes	We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 3.836
	Call Number	EMAT @ emat @UA @ admin @ c:irua:157174			Serial	5154
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	Author	Lozano, D.P.; Couet, S.; Petermann, C.; Hamoir, G.; Jochum, J.K.; Picot, T.; Menendez, E.; Houben, K.; Joly, V.; Antohe, V.A.; Hu, M.Y.; Leu, B.M.; Alatas, A.; Said, A.H.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Piraux, L.; Van de Vondel, J.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	Experimental observation of electron-phonon coupling enhancement in Sn nanowires caused by phonon confinement effects			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	6	Pages	064512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (T-c). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of T-c. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and T-c of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in T-c.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459322400005	Publication Date	2019-02-21
	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	11	Open Access
	Notes	; We would like to thanks Jeroen Scheerder and Wout Keijers for their help and assistance during the low-temperature measurements. This work was supported by the Research Foundation Flanders (FWO), the Concerted Research Action (GOA/14/ 007), the Federation Wallonie-Bruxelles (ARC 13/18-052, Supracryst) and the Fonds de la Recherche Scientifique -FNRS under Grant No. T.0006.16. The authors acknowledge Hercules Stichting (Project Nos. AKUL/13/19 and AKUL/13/25). D.P.L. thanks the FWO for financial support. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:158621			Serial	5212
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	Author	Sabzalipour, A.; Partoens, B.
	Title	Anomalous Hall effect in magnetic topological insulators : semiclassical framework			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	3	Pages	035419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semiclassical framework, all three contributions to the AHE, the Berry curvature effect, the side jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and nonmagnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the Fermi level, in agreement with recent experimental observations. We show how each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000475499200007	Publication Date	2019-07-15
	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	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161219			Serial	5406
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	Author	Houben, K.; Jochum, J.K.; Lozano, D.P.; Bisht, M.; Menendez, E.; Merkel, D.G.; Ruffer, R.; Chumakov, A., I; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Couet, S.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	In situ study of the \alpha-Sn to \beta-Sn phase transition in low-dimensional systems : phonon behavior and thermodynamic properties			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	7	Pages	075408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the alpha-Sn to beta-Sn phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the alpha-Sn and beta-Sn phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000478992800005	Publication Date	2019-08-08
	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	9	Open Access
	Notes	; This work was supported by the Research Foundation Flanders (FWO) and the Concerted Research Action (Grant No. GOA14/007). K.H., S.C., D.P.L., and E.M. wish to thank the FWO for financial support. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the granted beam time and the use of the in situ UHV preparation chamber. The authors thank B. Opperdoes for technical support and T. Peissker and R. Lieten for fruitful discussions. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161836			Serial	5416
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	Author	Park, K.; De Beule, C.; Partoens, B.
	Title	The ageing effect in topological insulators : evolution of the surface electronic structure of Bi₂Se₃ upon K adsorption			Type	A1 Journal article
	Year	2013	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	15	Issue		Pages	113031-16
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000326876100006	Publication Date	2013-11-13
	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	45	Open Access
	Notes	; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ;			Approved	Most recent IF: 3.786; 2013 IF: 3.671
	Call Number	UA @ lucian @ c:irua:112707			Serial	84
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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	Apolinario, S.W.S.; Partoens, B.; Peeters, F.M.
	Title	Structural and dynamical aspects of small three-dimensional spherical Coulomb clusters			Type	A1 Journal article
	Year	2007	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	9	Issue		Pages	283,1-29
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000249112500001	Publication Date	2007-08-25
	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	44	Open Access
	Notes				Approved	Most recent IF: 3.786; 2007 IF: 3.264
	Call Number	UA @ lucian @ c:irua:66120			Serial	3193
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	Author	Kong, M.; Partoens, B.; Peeters, F.M.
	Title	Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas			Type	A1 Journal article
	Year	2003	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	5	Issue		Pages	23,1-17
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000181548000008	Publication Date	2003-03-15
	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	67	Open Access
	Notes				Approved	Most recent IF: 3.786; 2003 IF: 2.480
	Call Number	UA @ lucian @ c:irua:62452			Serial	3232
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	Author	Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D.
	Title	Three-dimensional electron-hole superfluidity in a superlattice close to room temperature			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	6	Pages	060503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000562320700001	Publication Date	2020-08-25
	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	3.7	Times cited	8	Open Access
	Notes	; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:172064			Serial	6628
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	Author	Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P.
	Title	First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	1	Pages	014107
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000747398100004	Publication Date	2022-01-24
	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	3.7	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186388			Serial	6994
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	Author	Claes, J.; Partoens, B.; Lamoen, D.
	Title	Decoupled DFT-1/2 method for defect excitation energies			Type	A1 Journal Article
	Year	2023	Publication	Physical Review B	Abbreviated Journal	Phys. Rev. B
	Volume	108	Issue	12	Pages	125306
	Keywords	A1 Journal Article; Condensed Matter Theory (CMT) ;
	Abstract	The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001089302800003	Publication Date	2023-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	Not_Open_Access
	Notes	This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie).			Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	CMT @ cmt @c:irua:201287			Serial	8976
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	Author	Slachmuylders, A.F.; Partoens, B.; Peeters, F.M.; Magnus, W.
	Title	Effect of a metallic gate on the energy levels of a shallow donor			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	92	Issue	8	Pages	083104,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000254297300074	Publication Date	2008-02-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:69618			Serial	792
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	Author	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	Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
	Title	The interband optical absorption in silicon quantum wells : application of the 30-band k . p model			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	104	Issue	24	Pages	242103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interband optical absorption in Si/SiO2 quantum wells is calculated as function of the well width (W) and the evolution from an indirect to a direct gap material as function of the well width is investigated. In order to compute the electron states in the conduction band, the 30-band k . p model is employed, whereas the 6-band Luttinger-Kohn model is used for the hole states. We found that the effective direct band gap in the quantum well agrees very well with the W-2 scaling result of the single-band model. The interband matrix elements for linear polarized light oscillate with the quantum well width, which agrees qualitatively with a single band calculation. Our theoretical results indicate that the absorption can be maximized by a proper choice of the well width. However, the obtained absorption coefficients are at least an order of magnitude smaller than for a typical direct semiconductor even for a well width of 2 nm. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000337915000033	Publication Date	2014-06-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	1	Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:118448			Serial	1689
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	Author	Payette, C.; Partoens, B.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Amaha, S.; Tarucha, S.
	Title	Modeling single-particle energy levels and resonance currents in a coherent electronic quantum dot mixer			Type	A1 Journal article
	Year	2009	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	94	Issue	22	Pages	222101,1-22101,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present model calculations based on a coherent tunneling picture, which reproduce well both the single-particle energy level position and the resonant current strength at two typical anticrossings, one involving two levels and the other three levels in a coherent mixer composed of two weakly coupled vertical quantum dots. An essential ingredient is the inclusion of higher degree terms to account for deviations from an ideal elliptical parabolic confining potential in realistic dots. We also calculate density plots of the mixed states for the modified potential.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000266674300024	Publication Date	2009-06-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 3.411; 2009 IF: 3.554
	Call Number	UA @ lucian @ c:irua:77380			Serial	2139
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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	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonons in Ge nanowires			Type	A1 Journal article
	Year	2009	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	95	Issue	12	Pages	122110,1-122110,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The phonon spectra of thin freestanding, hydrogen passivated, Ge nanowires are calculated by ab initio techniques. The effect of confinement on the phonon modes as caused by the small diameters of the wires is investigated. Confinement causes a hardening of the optical modes and a softening of the longitudinal acoustic modes. The stability of the nanowires, undoped or doped with B or P atoms, is investigated using the obtained phonon spectra. All considered wires were stable, except for highly doped, very thin nanowires.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000270243800035	Publication Date	2009-09-25
	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	12	Open Access
	Notes				Approved	Most recent IF: 3.411; 2009 IF: 3.554
	Call Number	UA @ lucian @ c:irua:79307			Serial	2606
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Properties of B and P doped Ge nanowires			Type	A1 Journal article
	Year	2007	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	90	Issue		Pages	263103,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000247625500068	Publication Date	2007-06-25
	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	35	Open Access
	Notes				Approved	Most recent IF: 3.411; 2007 IF: 3.596
	Call Number	UA @ lucian @ c:irua:69642			Serial	2728
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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	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Tunable double Dirac cone spectrum in bilayer \alpha-graphyne			Type	A1 Journal article
	Year	2013	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	103	Issue	1	Pages	013105-4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a first-principles investigation of bilayer alpha-graphyne, we show that the electronic band structure is qualitatively different from its monolayer form and depends crucially on the stacking mode of the two layers. Two stable stacking modes are found: a configuration with a gapless parabolic band structure, similar to AB stacked bilayer graphene, and another one which exhibits a doubled Dirac-cone spectrum. The latter can be tuned by an electric field with a gap opening rate of 0.3 eA. (C) 2013 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000321497200032	Publication Date	2013-07-01
	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	58	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the ESF EuroGRAPHENE project CONGRAN. ;			Approved	Most recent IF: 3.411; 2013 IF: 3.515
	Call Number	UA @ lucian @ c:irua:109821			Serial	3740
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	Author	Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Vibrational properties of graphene fluoride and graphane			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	5	Pages	051914
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp(3) bonded derivatives of graphene have different phonon dispersion relations and phonon densities of states as expected from the different masses associated with the attached atoms of fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3551712]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000286988400027	Publication Date	2011-02-02
	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	66	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Contract No. FW /08/01). A.D.H.-N. is also supported by ANPCyT (under Grant No. PICT2008-2236) ;			Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:105604			Serial	3844
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	Author	Leenaerts, O.; Vercauteren, S.; Partoens, B.
	Title	Band alignment of lateral two-dimensional heterostructures with a transverse dipole			Type	A1 Journal article
	Year	2017	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	110	Issue	110	Pages	181602
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000400931900014	Publication Date	2017-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	4	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). 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: 3.411
	Call Number	UA @ lucian @ c:irua:143755			Serial	4586
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	Author	Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory			Type	A1 Journal article
	Year	2017	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	110	Issue	19	Pages	193101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000402319200036	Publication Date	2017-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	8	Open Access
	Notes	; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). 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. The Hercules Foundation also funded the scanning probe microscopy equipment. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ lucian @ c:irua:144279			Serial	4690
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	Author	Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
	Title	Two distinctive regimes in the charge transport of a magnetic topological ultra thin film			Type	A1 Journal article
	Year	2020	Publication	New Journal Of Physics	Abbreviated Journal	New J Phys
	Volume	22	Issue	12	Pages	123004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000596436300001	Publication Date	2020-11-11
	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	3.3	Times cited	2	Open Access
	Notes	; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ;			Approved	Most recent IF: 3.3; 2020 IF: 3.786
	Call Number	UA @ admin @ c:irua:174387			Serial	6701
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	Author	Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
	Title	Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host			Type	A1 Journal article
	Year	2017	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	7	Issue	7	Pages	4453-4459
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393751300030	Publication Date	2017-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	9	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 3.108
	Call Number	UA @ lucian @ c:irua:141543			Serial	4528
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