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Author Leenaerts, O.; Partoens, B.; Peeters, F.M. pdf  url
doi  openurl
  Title Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 77 Issue Pages (down) 125416,1-6  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000254543000133 Publication Date 2008-03-18  
  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 1392 Open Access  
  Notes This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP. Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:69634 Serial 67  
Permanent link to this record
 

 
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 12 Pages (down) 125403-125403,10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000301113200005 Publication Date 2012-03-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 53 Open Access  
  Notes ; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ; Approved Most recent IF: 3.836; 2012 IF: 3.767  
  Call Number UA @ lucian @ c:irua:97181 Serial 3168  
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Author 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 (down) 125306  
  Keywords A1 Journal Article; Condensed Matter Theory (CMT) ;  
  Abstract The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001089302800003 Publication Date 2023-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited Open Access Not_Open_Access  
  Notes This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). Approved Most recent IF: 3.7; 2023 IF: 3.836  
  Call Number CMT @ cmt @c:irua:201287 Serial 8976  
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Author 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 12 Pages (down) 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  
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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 (down) 123004  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000596436300001 Publication Date 2020-11-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited 2 Open Access  
  Notes ; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; Approved Most recent IF: 3.3; 2020 IF: 3.786  
  Call Number UA @ admin @ c:irua:174387 Serial 6701  
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Author 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 (down) 122110,1-122110,3  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The phonon spectra of thin freestanding, hydrogen passivated, Ge nanowires are calculated by ab initio techniques. The effect of confinement on the phonon modes as caused by the small diameters of the wires is investigated. Confinement causes a hardening of the optical modes and a softening of the longitudinal acoustic modes. The stability of the nanowires, undoped or doped with B or P atoms, is investigated using the obtained phonon spectra. All considered wires were stable, except for highly doped, very thin nanowires.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000270243800035 Publication Date 2009-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 12 Open Access  
  Notes Approved Most recent IF: 3.411; 2009 IF: 3.554  
  Call Number UA @ lucian @ c:irua:79307 Serial 2606  
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Author Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 95 Issue 95 Pages (down) 115438  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000399141200003 Publication Date 2017-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 18 Open Access  
  Notes ; This work was partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:142428 Serial 4613  
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Author 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 11 Pages (down) 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 De Beule, C.; Zarenia, M.; Partoens, B. url  doi
openurl 
  Title Transmission in graphene-topological insulator heterostructures Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 95 Issue 95 Pages (down) 115424  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000399216700004 Publication Date 2017-03-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 4 Open Access  
  Notes ; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:143652 Serial 4609  
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Author Callewaert, V.; Shastry, K.; Saniz, R.; Makkonen, I.; Barbiellini, B.; Assaf, B.A.; Heiman, D.; Moodera, J.S.; Partoens, B.; Bansil, A.; Weiss, A.H.; url  doi
openurl 
  Title Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 94 Issue 94 Pages (down) 115411  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control, and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states and that the associated annihilation spectrum provides a technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi2Te2Se with a binding energy of E-b = 2.7 +/- 0.2 eV is presented and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and show the feasibility to detect their spin texture through the use of spin-polarized positron beams.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000383232800012 Publication Date 2016-09-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 15 Open Access  
  Notes ; I.M. acknowledges discussions with M. Ervasti and A. Harju. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this paper were, in part, provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). I.M. acknowledges financial support from the Academy of Finland (Projects No. 285809 and No. 293932). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC) and the NERSC supercomputing center through DOE Grant No. DE-AC02-05CH11231. K.S. and A.W. acknowledge financial support from the National Science Foundation through Grants No. DMR-MRI-1338130 and No. DMR-1508719. D.H. received financial support from the National Science Foundation (Grant No. ECCS-1402738). J.S.M. was supported by the STC Center for Integrated Quantum Materials under NSF Grants No. DMR-1231319, No. DMR-1207469, and ONR Grant No. N00014-13-1-0301. B.A.A. also acknowledges support from the LabEx ENS-ICFP Grant No. ANR-10-LABX-0010/ANR-10-IDEX-0001-02 PSL. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:137134 Serial 4362  
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Author Li, B.; Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. url  doi
openurl 
  Title Dielectric mismatch effect on shallow impurity states in a semiconductor nanowire Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 77 Issue Pages (down) 115335,1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000254542800131 Publication Date 2008-03-19  
  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 24 Open Access  
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:69630 Serial 692  
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Author Leenaerts, O.; Schoeters, B.; Partoens, B. url  doi
openurl 
  Title Stable kagome lattices from group IV elements Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages (down) 115202  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000351900700003 Publication Date 2015-03-10  
  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 12 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). 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: 3.836; 2015 IF: 3.736  
  Call Number c:irua:125516 Serial 3144  
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 11 Pages (down) 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 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 Pages (down) 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 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 11 Pages (down) 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  
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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 (down) 113031-16  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000326876100006 Publication Date 2013-11-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 45 Open Access  
  Notes ; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.786; 2013 IF: 3.671  
  Call Number UA @ lucian @ c:irua:112707 Serial 84  
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Author 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 11 Pages (down) 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 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 10 Pages (down) 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  
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 118 Pages (down) 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 Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. pdf  doi
openurl 
  Title Electronic and optical properties of core-shell nanowires in a magnetic field Type A1 Journal article
  Year 2014 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 26 Issue 9 Pages (down) 095501-95512  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000331954500006 Publication Date 2014-02-12  
  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 2.649 Times cited 10 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; Approved Most recent IF: 2.649; 2014 IF: 2.346  
  Call Number UA @ lucian @ c:irua:115845 Serial 998  
Permanent link to this record
 

 
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 (down) 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 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  
Permanent link to this record
 

 
Author Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. url  doi
openurl 
  Title Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 9 Pages (down) 094510  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000410166800008 Publication Date 2017-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 56 Open Access  
  Notes ; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules Foundation and the Flemish Government (EWI Department). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145623 Serial 4741  
Permanent link to this record
 

 
Author Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H. doi  openurl
  Title HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker Type A1 Journal article
  Year 2020 Publication Ieee Access Abbreviated Journal Ieee Access  
  Volume 8 Issue Pages (down) 92287-92300  
  Keywords A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab)  
  Abstract In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000539041600001 Publication Date 2020-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2169-3536 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.9 Times cited 4 Open Access  
  Notes ; This work was supported in part by the Research Foundation Flanders (FWO) under Grant G023619N, and in part by the Agency for Innovation and Entrepreneurship (VLAIO). ; Approved Most recent IF: 3.9; 2020 IF: 3.244  
  Call Number UA @ admin @ c:irua:170318 Serial 6539  
Permanent link to this record
 

 
Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides Type A1 Journal article
  Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 120 Issue 120 Pages (down) 085707  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured

cell efficiency. Using first-principles calculations based on density functional theory, the

optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are

then screened with the aim of identifying potential absorber materials for photovoltaic applications.

The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev.

Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage

curve, the SLME is calculated from the maximum power output. The role of the nature of

the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum

theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with

II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency

compared with the materials currently used as absorber layer.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000383913400074 Publication Date 2016-08-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 29 Open Access  
  Notes We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. Approved Most recent IF: 2.068  
  Call Number c:irua:135089 Serial 4113  
Permanent link to this record
 

 
Author Zarenia, M.; Leenaerts, O.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Substrate-induced chiral states in graphene Type A1 Journal article
  Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 86 Issue 8 Pages (down) 085451  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Unidirectional chiral states are predicted in single layer graphene which originate from the breaking of the sublattice symmetry due to an asymmetric mass potential. The latter can be created experimentally using boron-nitride (BN) substrates with a line defect (B-B or N-N) that changes the induced mass potential in graphene. Solving the Dirac-Weyl equation, the obtained energy spectrum is compared with the one calculated using ab initio density functional calculations. We found that these one-dimensional chiral states are very robust and they can even exist in the presence of a small gap between the mass regions. In the latter case additional bound states are found that are topologically different from those chiral states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000308005600015 Publication Date 2012-08-28  
  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 41 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), and the European Science Foundation (ESF) under the EUROCORES Program: EuroGRAPHENE (project CONGRAN). ; Approved Most recent IF: 3.836; 2012 IF: 3.767  
  Call Number UA @ lucian @ c:irua:101100 Serial 3347  
Permanent link to this record
 

 
Author Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 8 Pages (down) 085444-85448  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315482900007 Publication Date 2013-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 169 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107071 Serial 60  
Permanent link to this record
 

 
Author Bercx, M.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 99 Issue 8 Pages (down) 085413  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as

well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well

as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by

Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we

present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use

first-principles density functional theory calculations to acquire the necessary input and introduce the concept of

electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance

on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain

yield spectra that match closely to the experimental results of Hagstrum.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000458367800010 Publication Date 2019-02-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 5 Open Access OpenAccess  
  Notes We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 3.836  
  Call Number EMAT @ emat @UA @ admin @ c:irua:157174 Serial 5154  
Permanent link to this record
 

 
Author Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. url  doi
openurl 
  Title Dielectric mismatch effect on coupled shallow impurity states in a semiconductor nanowire Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 79 Issue 8 Pages (down) 085306,1-085306,7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Coupled shallow impurity states in a freestanding semiconductor nanowire and in a semiconductor nanowire surrounded by a metallic gate are studied within the effective-mass approximation. Bonding and antibonding states are found due to the coupling of the two impurities, and their energy converges with increasing distance di between the two impurities. The dependences of the binding energy on the wire radius R, the distance di between the two impurities, and the impurity radial position in the nanowire are examined.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000263816000051 Publication Date 2009-02-09  
  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 11 Open Access  
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:76223 Serial 691  
Permanent link to this record
 

 
Author Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B. pdf  url
doi  openurl
  Title Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 8 Pages (down) 085135  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000408342600003 Publication Date 2017-08-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 6 Open Access  
  Notes Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ; Approved Most recent IF: 3.836  
  Call Number CMT @ cmt @c:irua:145703 Serial 4703  
Permanent link to this record
 

 
Author Avetisyan, A.A.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Electric field tuning of the band gap in four layers of graphene with different stacking order Type P1 Proceeding
  Year 2012 Publication Proceedings of the Society of Photo-optical Instrumentation Engineers T2 – Conference on Photonics and Micro and Nano-structured Materials, JUN 28-30, 2011, Yerevan, ARMENIA Abbreviated Journal  
  Volume Issue Pages (down) 84140-84148  
  Keywords P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We investigated the effect of different stacking order of the four graphene layer system on the induced band gap when positively charged top and negatively charged back gates are applied to the system. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We show that the electric field does not open an energy gap if the multilayer graphene system contains a trilayer part with the ABA Bernal stacking.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000303856600012 Publication Date 2012-01-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 8414 Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), and the BelgianScience Policy (IAP). One of us (A.A.A.) was supported by a fellowship from the Belgian Federal Science Policy Office (BELSPO). ; Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:113046 Serial 886  
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