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Author Baelus, B.J.; Partoens, B.; Peeters, F.M.
Title One-dimensional modulation of the superconducting boundary condition for thin superconducting films Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 73 Issue 21 Pages 212503,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000238696200029 Publication Date 2006-06-07
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 (down) 5 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:59706 Serial 2464
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Author Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J.
Title Lattice dynamics in Sn nanoislands and cluster-assembled films Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 15 Pages 155413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000401762400008 Publication Date 2017-04-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 5 Open Access
Notes ; This work was supported by the Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:144305 Serial 4667
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Author Bercx, M.; Partoens, B.; Lamoen, D.
Title Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 8 Pages 085413
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as

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

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

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

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

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

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

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

yield spectra that match closely to the experimental results of Hagstrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458367800010 Publication Date 2019-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 5 Open Access OpenAccess
Notes We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 3.836
Call Number EMAT @ emat @UA @ admin @ c:irua:157174 Serial 5154
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Author Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P.
Title First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ Type A1 Journal article
Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 105 Issue 1 Pages 014107
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000747398100004 Publication Date 2022-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited (down) 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 Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
Title Adsorption and desorption in confined geometries : a discrete hopping model Type A1 Journal article
Year 2014 Publication The European physical journal. Special topics Abbreviated Journal Eur Phys J-Spec Top
Volume 223 Issue 14 Pages 3243-3256
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at different rates, and are strongly influenced by the concentration-dependent transport diffusion. Analytical solutions for the transport and self-diffusion are given for systems of length 1 and 2 and for a zero-range process. In the last situation the self- and transport diffusion can be calculated analytically for any length.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000346416400015 Publication Date 2014-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1951-6355;1951-6401; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.862 Times cited (down) 4 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). 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: 1.862; 2014 IF: 1.399
Call Number UA @ lucian @ c:irua:122779 Serial 61
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Author Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W.
Title Dielectric mismatch effect on coupled impurity states in a freestanding nanowire Type A1 Journal article
Year 2009 Publication Microelectronics journal Abbreviated Journal Microelectron J
Volume 40 Issue 3 Pages 446-448
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance di between the two impurities. The dependence of the binding energy on the wire radius R and the distance di between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity.
Address
Corporate Author Thesis
Publisher Place of Publication Luton Editor
Language Wos 000264694700017 Publication Date 2008-07-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.163 Times cited (down) 4 Open Access
Notes Approved Most recent IF: 1.163; 2009 IF: 0.778
Call Number UA @ lucian @ c:irua:76410 Serial 690
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Author Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M.
Title Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster Type A1 Journal article
Year 2004 Publication IEEE transactions on plasma science Abbreviated Journal Ieee T Plasma Sci
Volume 32 Issue 2,2 Pages 569-572
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000222278400007 Publication Date 2004-06-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0093-3813; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.052 Times cited (down) 4 Open Access
Notes Approved Most recent IF: 1.052; 2004 IF: 1.042
Call Number UA @ lucian @ c:irua:62453 Serial 1871
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Author Janssens, K.L.; Peeters, F.M.; Schweigert, V.A.; Partoens, B.
Title Magnetic field dependence of the xciton energy in type I and type II quantum disks Type A1 Journal article
Year 2001 Publication Physica: B : condensed matter Abbreviated Journal Physica B
Volume 298 Issue Pages 277-281
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000168992800057 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4526; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.386 Times cited (down) 4 Open Access
Notes Approved Most recent IF: 1.386; 2001 IF: 0.663
Call Number UA @ lucian @ c:irua:34351 Serial 1873
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Author Kong, M.; Vagov, A.; Partoens, B.; Peeters, F.M.; Ferreira, W.P.; Farias, G.A.
Title Nonlinear screening in large two-dimensional Coulomb clusters Type A1 Journal article
Year 2004 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 70 Issue Pages 051807,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000225970500071 Publication Date 2004-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited (down) 4 Open Access
Notes Approved Most recent IF: 2.366; 2004 IF: NA
Call Number UA @ lucian @ c:irua:62444 Serial 2358
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Author Leenaerts, O.; Vercauteren, S.; Partoens, B.
Title Band alignment of lateral two-dimensional heterostructures with a transverse dipole Type A1 Journal article
Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 110 Issue 110 Pages 181602
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000400931900014 Publication Date 2017-05-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited (down) 4 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 3.411
Call Number UA @ lucian @ c:irua:143755 Serial 4586
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Author De Beule, C.; Zarenia, M.; Partoens, B.
Title Transmission in graphene-topological insulator heterostructures Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 115424
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000399216700004 Publication Date 2017-03-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 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 Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H.
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 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 (down) 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
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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Ab initio study of shallow acceptors in bixbyite V2O3 Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 117 Issue 117 Pages 015703
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000347958600067 Publication Date 2015-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited (down) 3 Open Access
Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:122728 Serial 35
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Author Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
Title The effect of the dielectric mismatch on excitons and trions in freestanding nanowires Type A1 Journal article
Year 2008 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 40 Issue 6 Pages 2166-2168
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000255717400122 Publication Date 2007-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited (down) 3 Open Access
Notes Approved Most recent IF: 2.221; 2008 IF: 1.230
Call Number UA @ lucian @ c:irua:69155 Serial 846
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Author Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M.
Title Excitons and trions in cylindrical nanowires with dielectric mismatch Type A1 Journal article
Year 2008 Publication Physica status solidi: C: conferences and critical reviews Abbreviated Journal
Volume 5 Issue 7 Pages 2416-2419
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000257507200009 Publication Date 2008-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6351; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited (down) 3 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:69641 Serial 1127
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited (down) 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. 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: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B.
Title Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages 104306
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000361636900031 Publication Date 2015-09-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited (down) 3 Open Access
Notes This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:128729 Serial 4056
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Author De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
Title Correlation and current anomalies in helical quantum dots Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 94 Pages 155111
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000385242200001 Publication Date 2016-10-07
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 (down) 3 Open Access
Notes ; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:137234 Serial 4351
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Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
Title Comment on “Generalized exclusion processes : transport coefficients” Type A1 Journal article
Year 2016 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 93 Issue 93 Pages 046101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In a recent paper, Arita et al. [Phys. Rev. E 90, 052108 (2014)] consider the transport properties of a class of generalized exclusion processes. Analytical expressions for the transport-diffusion coefficient are derived by ignoring correlations. It is claimed that these expressions become exact in the hydrodynamic limit. In this Comment,we point out that (i) the influence of correlations upon the diffusion does not vanish in the hydrodynamic limit, and (ii) the expressions for the self- and transport diffusion derived by Arita et al. are special cases of results derived in Becker et al. [Phys. Rev. Lett. 111, 110601 (2013)].
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000374962100019 Publication Date 2016-04-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited (down) 3 Open Access
Notes Approved Most recent IF: 2.366
Call Number UA @ lucian @ c:irua:141060 Serial 4591
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Author Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D.
Title First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes Type A1 Journal article
Year 2019 Publication MRS advances Abbreviated Journal MRS Adv.
Volume 4 Issue 14 Pages 813-820
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000466846700004 Publication Date 2019-02-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2059-8521 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited (down) 3 Open Access Not_Open_Access: Available from 22.02.2020
Notes We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: NA
Call Number EMAT @ emat @UA @ admin @ c:irua:160121 Serial 5179
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Author Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B.
Title Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator Type P1 Proceeding
Year 2014 Publication Journal of physics : conference series Abbreviated Journal
Volume 505 Issue Pages 012002
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000338216500002 Publication Date 2014-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588;1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited (down) 2 Open Access
Notes ; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:118264 Serial 46
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Author Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M.
Title The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires Type A1 Journal article
Year 2008 Publication Journal of computational electronics Abbreviated Journal J Comput Electron
Volume Issue Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos 000208473800066 Publication Date 2008-02-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1569-8025;1572-8137; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.526 Times cited (down) 2 Open Access
Notes Approved Most recent IF: 1.526; 2008 IF: NA
Call Number UA @ lucian @ c:irua:69620 Serial 808
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Author Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M.
Title Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters Type A1 Journal article
Year 2009 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 21 Issue 15 Pages 155301,1-155301,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000264708600007 Publication Date 2009-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (down) 2 Open Access
Notes Approved Most recent IF: 2.649; 2009 IF: 1.964
Call Number UA @ lucian @ c:irua:76412 Serial 1384
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Author Partoens, B.; Peeters, F.M.
Title The spin structure of two vertically coupled quantum dots Type A1 Journal article
Year 2000 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 6 Issue Pages 577-580
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000085770600138 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited (down) 2 Open Access
Notes Approved Most recent IF: 2.221; 2000 IF: 0.878
Call Number UA @ lucian @ c:irua:28524 Serial 3100
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Author Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M.
Title Two vertically coupled quantum rings with tunneling Type A1 Journal article
Year 2006 Publication Brazilian journal of physics Abbreviated Journal Braz J Phys
Volume 36 Issue 3b Pages 936-939
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication São Paulo Editor
Language Wos 000242535600036 Publication Date 2006-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0103-9733; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.732 Times cited (down) 2 Open Access
Notes Approved Most recent IF: 0.732; 2006 IF: 0.494
Call Number UA @ lucian @ c:irua:62133 Serial 3788
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Author Nelissen, K.; Partoens, B.; van den Broeck, C.
Title Work and dissipation in 2D clusters Type A1 Journal article
Year 2009 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 88 Issue 3 Pages 30001-30001,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We show by extensive numerical simulations, that far-from-equilibrium experiments on dusty plasmas and on dipole particles in a circular cavity are good candidates for the verification of the Jarzynski equality, the Crooks relation and, to a lesser extent, of the recently obtained microscopic expression for the dissipated work.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000271961400001 Publication Date 2009-11-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited (down) 2 Open Access
Notes Approved Most recent IF: 1.957; 2009 IF: 2.893
Call Number UA @ lucian @ c:irua:86925 Serial 3922
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Author Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited (down) 2 Open Access Not_Open_Access: Available from 01.11.2019
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: 1.815
Call Number UA @ lucian @ c:irua:146646 Serial 4795
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Author Sabzalipour, A.; Partoens, B.
Title Anomalous Hall effect in magnetic topological insulators : semiclassical framework Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 100 Issue 3 Pages 035419
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semiclassical framework, all three contributions to the AHE, the Berry curvature effect, the side jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and nonmagnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the Fermi level, in agreement with recent experimental observations. We show how each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000475499200007 Publication Date 2019-07-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 2 Open Access
Notes ; ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:161219 Serial 5406
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Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
Title Two distinctive regimes in the charge transport of a magnetic topological ultra thin film Type A1 Journal article
Year 2020 Publication New Journal Of Physics Abbreviated Journal New J Phys
Volume 22 Issue 12 Pages 123004
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000596436300001 Publication Date 2020-11-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited (down) 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.; Tatyanenko, D.V.; Peeters, F.M.
Title Dynamics of scattering on a classical two-dimensional artificial atom Type A1 Journal article
Year 2007 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 75 Issue 3 Pages 036606,1-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A classical two-dimensional (2D) model for an artificial atom is used to make a numerical exact study of elastic and nonelastic scattering. Interesting differences in the scattering angle distribution between this model and the well-known Rutherford scattering are found in the small energy and/or small impact parameter scattering regime. For scattering off a classical 2D hydrogen atom different phenomena such as ionization, exchange of particles, and inelastic scattering can occur. A scattering regime diagram is constructed as function of the impact parameter (b) and the initial velocity (v) of the incoming particle. In a small regime of the (b,v) space the system exhibits chaos, which is studied in more detail. Analytic expressions for the scattering angle are given in the high impact parameter asymptotic limit.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000245324700062 Publication Date 2007-03-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited (down) 1 Open Access
Notes Approved Most recent IF: 2.366; 2007 IF: 2.483
Call Number UA @ lucian @ c:irua:64290 Serial 782
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