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Author Peeters, F.M.; Partoens, B.; Schweigert, V.A.; Schweigert, I.V. pdf  openurl
  Title Classical atomic bilayers Type H1 Book chapter
  Year 1998 Publication Abbreviated Journal  
  Volume Issue (up) Pages 523-527  
  Keywords H1 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Plenum Press Place of Publication New York Editor  
  Language Wos 000083193600095 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 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:24177 Serial 363  
Permanent link to this record
 

 
Author Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. pdf  url
doi  openurl
  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 (up) 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  
Permanent link to this record
 

 
Author Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  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 (up) Pages 114263  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)  
  Abstract We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000652668500013 Publication Date 2021-03-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.554 Times cited 1 Open Access OpenAccess  
  Notes Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 1.554  
  Call Number EMAT @ emat @c:irua:176544 Serial 6703  
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Author Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Plasmonic effects in the neutralization of slow ions at a metallic surface Type A1 Journal Article
  Year 2023 Publication Contributions to Plasma Physics Abbreviated Journal Contrib. Plasma Phys  
  Volume Issue (up) Pages  
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;  
  Abstract Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001067651300001 Publication Date 2023-09-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0863-1042 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.6 Times cited Open Access Not_Open_Access  
  Notes We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 1.6; 2023 IF: 1.44  
  Call Number EMAT @ emat @c:irua:200330 Serial 8962  
Permanent link to this record
 

 
Author Peelaers, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Phonon band structure of Si nanowires: a stability analysis Type A1 Journal article
  Year 2009 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 9 Issue (up) 1 Pages 107-111  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington Editor  
  Language Wos 000262519100020 Publication Date 2008-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 51 Open Access  
  Notes Approved Most recent IF: 12.712; 2009 IF: 9.991  
  Call Number UA @ lucian @ c:irua:76022 Serial 2601  
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Author Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO Type A1 Journal article
  Year 2013 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 74 Issue (up) 1 Pages 45-50  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000311062500009 Publication Date 2012-08-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.059 Times cited 36 Open Access  
  Notes Fwo; Bof-Nio Approved Most recent IF: 2.059; 2013 IF: 1.594  
  Call Number UA @ lucian @ c:irua:101782 Serial 3004  
Permanent link to this record
 

 
Author Nelissen, K.; Matulis, A.; Partoens, B.; Kong, M.; Peeters, F.M. url  doi
openurl 
  Title Spectrum of classical two-dimensional Coulomb clusters Type A1 Journal article
  Year 2006 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E  
  Volume 73 Issue (up) 1 Pages 016607,1-7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000235008800095 Publication Date 2006-01-17  
  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 33 Open Access  
  Notes Approved Most recent IF: 2.366; 2006 IF: 2.438  
  Call Number UA @ lucian @ c:irua:56611 Serial 3075  
Permanent link to this record
 

 
Author Leenaerts, O.; Partoens, B.; Peeters, F.M. doi  openurl
  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 (up) 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 Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. url  doi
openurl 
  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 (up) 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.; Xu, W.; Peeters, F.M. pdf  url
doi  openurl
  Title Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene Type A1 Journal article
  Year 2019 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 6 Issue (up) 1 Pages 015032  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000454321100002 Publication Date 2018-11-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 23 Open Access  
  Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ; Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:156776 Serial 5207  
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Author Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. doi  openurl
  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 (up) 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  
Permanent link to this record
 

 
Author Jorissen, B.; Covaci, L.; Partoens, B. url  doi
openurl 
  Title Comparative analysis of tight-binding models for transition metal dichalcogenides Type A1 Journal article
  Year 2024 Publication SciPost physics core Abbreviated Journal  
  Volume 7 Issue (up) 1 Pages 004-30  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001170769300001 Publication Date 2024-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:202983 Serial 9012  
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Author Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W. doi  openurl
  Title Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging Type A1 Journal article
  Year 2007 Publication Journal of biomechanics Abbreviated Journal J Biomech  
  Volume 40 Issue (up) 10 Pages 2207-2213  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000248468000011 Publication Date 2006-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9290; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.664 Times cited 86 Open Access  
  Notes Approved Most recent IF: 2.664; 2007 IF: 2.897  
  Call Number UA @ lucian @ c:irua:62425 Serial 523  
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Author Szumniak, P.; Bednarek, S.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Spin-orbit-mediated manipulation of heavy-hole spin qubits in gated semiconductor nanodevices Type A1 Journal article
  Year 2012 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 109 Issue (up) 10 Pages 107201  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A novel spintronic nanodevice is proposed that is able to manipulate the single heavy-hole spin state in a coherent manner. It can act as a single quantum logic gate. The heavy-hole spin transformations are realized by transporting the hole around closed loops defined by metal gates deposited on top of the nanodevice. The device exploits Dresselhaus spin-orbit interaction, which translates the spatial motion of the hole into a rotation of the spin. The proposed quantum gate operates on subnanosecond time scales and requires only the application of a weak static voltage which allows for addressing heavy-hole spin qubits individually. Our results are supported by quantum mechanical time-dependent calculations within the four-band Luttinger-Kohn model.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000308295700015 Publication Date 2012-09-05  
  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 41 Open Access  
  Notes ; This work was supported by the Grant No. NN202 128337 from the Ministry of Science and Higher Education, as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advances Nanostructures” operated within the Foundation for Polish Science MPD Programme and cofinanced by European Regional Development Fund, the Belgian Science Policy (IAP), and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 8.462; 2012 IF: 7.943  
  Call Number UA @ lucian @ c:irua:101849 Serial 3094  
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Author Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. pdf  url
doi  openurl
  Title Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping Type A1 Journal article
  Year 2016 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 10 Issue (up) 10 Pages 8778-8787  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials.  
  Address Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000384399300073 Publication Date 2016-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 15 Open Access  
  Notes The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). Approved Most recent IF: 13.942  
  Call Number EMAT @ emat @ c:irua:136269 Serial 4294  
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Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; van den Broeck, C. url  doi
openurl 
  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 (up) 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  
Permanent link to this record
 

 
Author Peelaers, H.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Electronic and dynamical properties of Si/Ge core-shell nanowires Type A1 Journal article
  Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 82 Issue (up) 11 Pages 113411-113411,4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Full ab initio techniques are applied to study the electronic and dynamical properties of free standing, hydrogen-passivated Si/Ge core-shell nanowires oriented along the [110] direction. All studied wires exhibit a direct band gap and are found to be structurally stable. The different contributions of the core and shell atoms to the phonon spectra are identified. The acoustic phonon velocities and the frequencies of some typical optical modes are compared with those of pure Si and Ge nanowires. These depend either on the concentration or on the type of core material. Optical modes are hardened and longitudinal acoustic velocities are softened with decreasing wire diameter.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000282270000001 Publication Date 2010-09-29  
  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 13 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and NOI-BOF (University of Antwerp). ; Approved Most recent IF: 3.836; 2010 IF: 3.774  
  Call Number UA @ lucian @ c:irua:85421 Serial 995  
Permanent link to this record
 

 
Author De Beule, C.; Partoens, B. url  doi
openurl 
  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 (up) 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 Avetisyan, A.A.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Stacking order dependent electric field tuning of the band gap in graphene multilayers Type A1 Journal article
  Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 81 Issue (up) 11 Pages 115432,1-115432,7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000276248800145 Publication Date 2010-03-19  
  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 142 Open Access  
  Notes ; ; Approved Most recent IF: 3.836; 2010 IF: 3.774  
  Call Number UA @ lucian @ c:irua:82274 Serial 3148  
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Author Leenaerts, O.; Vercauteren, S.; Partoens, B. url  doi
openurl 
  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 (up) 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  
Permanent link to this record
 

 
Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Ab initio study of shallow acceptors in bixbyite V2O3 Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 117 Issue (up) 117 Pages 015703  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000347958600067 Publication Date 2015-01-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 3 Open Access  
  Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:122728 Serial 35  
Permanent link to this record
 

 
Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 117 Issue (up) 117 Pages 015104  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000347958600055 Publication Date 2015-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 6 Open Access  
  Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:122064 Serial 1215  
Permanent link to this record
 

 
Author Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. pdf  url
doi  openurl
  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 (up) 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  
Permanent link to this record
 

 
Author Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Structural transitions in monolayer MOS2 by lithium adsorption Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue (up) 119 Pages 10602-10609  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000354912200051 Publication Date 2015-04-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 96 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. 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: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126409 Serial 3270  
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Author Sidor, Y.; Partoens, B.; Peeters, F.M.; Ben, T.; Ponce, A.; Sales, D.L.; Molina, S.I.; Fuster, D.; González, L.; González, Y. url  doi
openurl 
  Title Excitons in coupled InAs/InP self-assembled quantum wires Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 75 Issue (up) 12 Pages 125120,1-7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000245330200036 Publication Date 2007-03-30  
  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 24 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:64293 Serial 1128  
Permanent link to this record
 

 
Author Peelaers, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Formation and segregation energies of B and P doped and BP codoped silicon nanowires Type A1 Journal article
  Year 2006 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 6 Issue (up) 12 Pages 2781-2784  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington Editor  
  Language Wos 000242786500026 Publication Date 2006-11-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 94 Open Access  
  Notes Approved Most recent IF: 12.712; 2006 IF: 9.960  
  Call Number UA @ lucian @ c:irua:62381 Serial 1248  
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Author Peelaers, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Phonons in Ge nanowires Type A1 Journal article
  Year 2009 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 95 Issue (up) 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  
Permanent link to this record
 

 
Author Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title The quasiparticle band structure of zincblende and rocksalt ZnO Type A1 Journal article
  Year 2010 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 22 Issue (up) 12 Pages 125505,1-125505,7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000275496600010 Publication Date 2010-03-13  
  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 53 Open Access  
  Notes Iwt; Fwo; Bof-Nio Approved Most recent IF: 2.649; 2010 IF: 2.332  
  Call Number UA @ lucian @ c:irua:81531 Serial 2802  
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Author Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B. url  doi
openurl 
  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 (up) 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  
Permanent link to this record
 

 
Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. url  doi
openurl 
  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 (up) 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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