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Author Dixit, H.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions Type A1 Journal article
  Year 2013 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 25 Issue 3 Pages 035501-35505  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000313100500010 Publication Date 2012-12-12  
  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 (up) 2.649 Times cited 7 Open Access  
  Notes Fwo Approved Most recent IF: 2.649; 2013 IF: 2.223  
  Call Number UA @ lucian @ c:irua:105296 Serial 2801  
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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 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 (up) 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 Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. pdf  doi
openurl 
  Title Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene Type A1 Journal article
  Year 2016 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 28 Issue 28 Pages 195301  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000374394700007 Publication Date 2016-04-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.649 Times cited 7 Open Access  
  Notes Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:133611 Serial 4185  
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Author Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M. pdf  doi
openurl 
  Title The 30-band k . p theory of valley splitting in silicon thin layers Type A1 Journal article
  Year 2016 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 28 Issue 28 Pages 195303  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000374394700009 Publication Date 2016-04-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (up) 2.649 Times cited 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: 2.649  
  Call Number UA @ lucian @ c:irua:133610 Serial 4261  
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Author Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. pdf  doi
openurl 
  Title Ab initio study of hydrogenic effective mass impurities in Si nanowires Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 29 Issue 29 Pages 095303  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000395103900002 Publication Date 2017-01-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.649 Times cited 1 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:142447 Serial 4584  
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Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. pdf  doi
openurl 
  Title Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 32 Pages 325702  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000666698000001 Publication Date 2021-05-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.649 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:179647 Serial 6974  
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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 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 (up) 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 Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. pdf  url
doi  openurl
  Title Exploring possibilities of band gap measurement with off-axis EELS in TEM Type A1 Journal article
  Year 2018 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 189 Issue 189 Pages 76-84  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000432868500008 Publication Date 2018-03-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.843 Times cited 7 Open Access OpenAccess  
  Notes ; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; Approved Most recent IF: 2.843  
  Call Number UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 Serial 5026  
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Author Van Boxem, R.; Partoens, B.; Verbeeck, J. url  doi
openurl 
  Title Inelastic electron-vortex-beam scattering Type A1 Journal article
  Year 2015 Publication Physical review : A : atomic, molecular and optical physics Abbreviated Journal Phys Rev A  
  Volume 91 Issue 91 Pages 032703  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Recent theoretical and experimental developments in the field of electron-vortex-beam physics have raised questions about what exactly this novelty in the field of electron microscopy (and other fields, such as particle physics) really provides. An important part of the answer to these questions lies in scattering theory. The present investigation explores various aspects of inelastic quantum scattering theory for cylindrically symmetric beams with orbital angular momentum. The model system of Coulomb scattering on a hydrogen atom provides the setting to address various open questions: How is momentum transferred? Do vortex beams selectively excite atoms, and how can one employ vortex beams to detect magnetic transitions? The analytical approach presented here provides answers to these questions. OAM transfer is possible, but not through selective excitation; rather, by pre- and postselection one can filter out the relevant contributions to a specific signal.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000351035000004 Publication Date 2015-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1050-2947;1094-1622; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.925 Times cited 31 Open Access  
  Notes Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra3 ECASJO; Approved Most recent IF: 2.925; 2015 IF: 2.808  
  Call Number c:irua:123925 c:irua:123925UA @ admin @ c:irua:123925 Serial 1607  
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Author Van Boxem, R.; Partoens, B.; Verbeeck, J. url  doi
openurl 
  Title Rutherford scattering of electron vortices Type A1 Journal article
  Year 2014 Publication Physical review : A : atomic, molecular and optical physics Abbreviated Journal Phys Rev A  
  Volume 89 Issue 3 Pages 032715-32719  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract By considering a cylindrically symmetric generalization of a plane wave, the first-order Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide-angle scattering and quantitative insights for small-angle vortex scattering. The result successfully generalizes the well-known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000333690500008 Publication Date 2014-03-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1050-2947;1094-1622; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.925 Times cited 34 Open Access  
  Notes 312483-Esteem2; N246791 – Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_; Approved Most recent IF: 2.925; 2014 IF: 2.808  
  Call Number UA @ lucian @ c:irua:115562UA @ admin @ c:irua:115562 Serial 2936  
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Author Nikolaev, A.V.; Lamoen, D.; Partoens, B. pdf  url
doi  openurl
  Title Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions Type A1 Journal article
  Year 2016 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 145 Issue 145 Pages 014101  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000379584700003 Publication Date 2016-07-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (up) 2.965 Times cited 11 Open Access  
  Notes A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. Approved Most recent IF: 2.965  
  Call Number c:irua:134290 Serial 4099  
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Author Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. url  doi
openurl 
  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 (up) 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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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 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 (up) 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 Slachmuylders, A.F.; Partoens, B.; Peeters, F.M.; Magnus, W. url  doi
openurl 
  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 (up) 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. pdf  doi
openurl 
  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 (up) 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. doi  openurl
  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 (up) 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. doi  openurl
  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 (up) 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. pdf  url
doi  openurl
  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 (up) 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. 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 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 (up) 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. url  doi
openurl 
  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 (up) 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. pdf  doi
openurl 
  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 (up) 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. 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 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 (up) 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. doi  openurl
  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 (up) 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. 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 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 (up) 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 Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M. pdf  doi
openurl 
  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 (up) 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 Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. url  doi
openurl 
  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 (up) 3.7 Times cited 5 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  
Permanent link to this record
 

 
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 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 (up) 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. pdf  url
doi  openurl
  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 (up) 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 Park, K.; De Beule, C.; Partoens, B. url  doi
openurl 
  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 (up) 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  
Permanent link to this record
 

 
Author Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. pdf  url
doi  openurl
  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 (up) 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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