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Author Krstajić, P.M.; Keller, M.; Peeters, F.M.
Title Spin-torque effects in metallic magnetic multilayers in the ballistic regime Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue 17 Pages 174428,1-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000256763800082 Publication Date 2008-05-22
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 2 Open Access (up)
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:69635 Serial 3101
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Author Papp, G.; Borza, S.; Peeters, F.M.
Title Spin transport in a Mn-doped ZnSe asymmetric tunnel structure Type A1 Journal article
Year 2005 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 97 Issue 11 Pages 113901-113905
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Spin-dependent tunneling of electrons in a diluted magnetic semiconductor ZnSe/Zn1-xMnxSe/Zn1-yMnySe/ZnSe/Zn1-xMnxSe/ZnSe heterostructure is investigated theoretically in the presence of parallel magnetic and electric fields, but our modeling is appropriate for any dilute magnetic II-VI semiconductor system. In the studied asymmetric system the transmission of electrons and the degree of spin polarization depend on the strength of the magnetic and electric fields and on the direction of the applied bias. For suitable magnetic fields, the output current of the system exhibits a nearly 100% spin polarization and the device can be used as a spin filter. (C) 2005 American Institute of Physics.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000229804700072 Publication Date 2005-05-20
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 26 Open Access (up)
Notes Approved Most recent IF: 2.068; 2005 IF: 2.498
Call Number UA @ lucian @ c:irua:102728 Serial 3102
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Author Papp, G.; Borza, S.; Peeters, F.M.
Title Spin transport through a ZnSe-based diluted magnetic semiconductor resonant tunneling structure in the presence of electric and magnetic fields Type A1 Journal article
Year 2006 Publication Physica status solidi B: basic solid state physics Abbreviated Journal Phys Status Solidi B
Volume 243 Issue 8 Pages 1956-1962
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000239100800035 Publication Date 2006-06-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972;1521-3951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 10 Open Access (up)
Notes Approved Most recent IF: 1.674; 2006 IF: 0.967
Call Number UA @ lucian @ c:irua:60563 Serial 3103
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Author Grujić, M.M.; Tadić, M.Z.; Peeters, F.M.
Title Spin-valley filtering in strained graphene structures with artificially induced carrier mass and spin-orbit coupling Type A1 Journal article
Year 2014 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 113 Issue 4 Pages 046601
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interplay of massive electrons with spin-orbit coupling in bulk graphene results in a spin-valley dependent gap. Thus, a barrier with such properties can act as a filter, transmitting only opposite spins from opposite valleys. In this Letter we show that a strain induced pseudomagnetic field in such a barrier will enforce opposite cyclotron trajectories for the filtered valleys, leading to their spatial separation. Since spin is coupled to the valley in the filtered states, this also leads to spin separation, demonstrating a spin-valley filtering effect. The filtering behavior is found to be controllable by electrical gating as well as by strain.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000339620300013 Publication Date 2014-07-23
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 90 Open Access (up)
Notes ; This work was supported by the Serbian Ministry of Education, Science, and Technological Development, the Flemish Science Foundation (FWO-V1), and the Methusalem program of the Flemish government. ; Approved Most recent IF: 8.462; 2014 IF: 7.512
Call Number UA @ lucian @ c:irua:118731 Serial 3104
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Author Földi, P.; Molnár, B.; Benedict, M.G.; Peeters, F.M.
Title Spintronic single-qubit gate based on a quantum ring with spin-orbit interaction Type A1 Journal article
Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 71 Issue Pages 033309,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000226735900014 Publication Date 2005-01-12
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 126 Open Access (up)
Notes Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ lucian @ c:irua:69402 Serial 3105
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Author Neek-Amal, M.; Beheshtian, J.; Shayeganfar, F.; Singh, S.K.; Los, J.H.; Peeters, F.M.
Title Spiral graphone and one-sided fluorographene nanoribbons Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 7 Pages 075448-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315481800005 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 14 Open Access (up)
Notes ; We thank A. Sadeghi, M. R. Ejtehadi, and J. Amini for their useful comments. This work is supported by the ESF EuroGRAPHENE project CONGRAN and the Flemish Science Foundation (FWO-Vl). M.N.-A. is supported by a EU-Marie Curie IIF fellowship program Grant No. 299855. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:107654 Serial 3106
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Author Abakumov, A.M.; Tsirlin, A.A.; Perez-Mato, J.M.; Petřiček, V.; Rosner, H.; Yang, T.; Greenblatt, M.
Title Spiral ground state against ferroelectricity in the frustrated magnet BiMnFe2O6 Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue 21 Pages 214402-214402,10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+ and Fe3+ cations, this centrosymmetric compound undergoes a transition into an incommensurate antiferromagnetically ordered state below TN≃220 K. The magnetic structure is characterized by the propagation vector k=[0,β,0] with β≃0.14 and the P221211′(0β0)0s0s magnetic superspace symmetry. It comprises antiferromagnetic helixes propagating along the b axis. The magnetic moments lie in the ac plane and rotate about π(1+β)≃204.8-deg angle between the adjacent magnetic atoms along b. The spiral magnetic structure arises from the peculiar frustrated arrangement of exchange couplings in the ab plane. The antiferromagnetic coupling along the c axis cancels the possible electric polarization and prevents ferroelectricity in BiMnFe2O6.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000291197400001 Publication Date 2011-06-03
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 (up)
Notes Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:90080 Serial 3107
Permanent link to this record
 
 
Author Kozák, T.; Bogaerts, A.
Title Splitting of CO2 by vibrational excitation in non-equilibrium plasmas : a reaction kinetics model Type A1 Journal article
Year 2014 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 23 Issue 4 Pages 045004
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a zero-dimensional kinetic model of CO2 splitting in non-equilibrium plasmas. The model includes a description of the CO2 vibrational kinetics (25 vibrational levels up to the dissociation limit of the molecule), taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is applied to study the reaction kinetics of CO2 splitting in an atmospheric-pressure dielectric barrier discharge (DBD) and in a moderate-pressure microwave discharge. The model results are in qualitative agreement with published experimental works. We show that the CO2 conversion and its energy efficiency are very different in these two types of discharges, which reflects the important dissociation mechanisms involved. In the microwave discharge, excitation of the vibrational levels promotes efficient dissociation when the specific energy input is higher than a critical value (2.0 eV/molecule under the conditions examined). The calculated energy efficiency of the process has a maximum of 23%. In the DBD, vibrationally excited levels do not contribute significantly to the dissociation of CO2 and the calculated energy efficiency of the process is much lower (5%).
Address
Corporate Author Thesis
Publisher Institute of Physics Place of Publication Bristol Editor
Language Wos 000345761500014 Publication Date 2014-06-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252;1361-6595; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 170 Open Access (up)
Notes Approved Most recent IF: 3.302; 2014 IF: 3.591
Call Number UA @ lucian @ c:irua:117398 Serial 3108
Permanent link to this record
 
 
Author Xing, Y.T.; Micklitz, H.; Rappoport, T.G.; Milošević, M.V.; Solorzano-Naranjo, I.G.; Baggio-Saitovitch, E.
Title Spontaneous vortex phases in superconductor-ferromagnet Pb-Co nanocomposite films Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 22 Pages 224524,1-224524,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report measurements which indicate the appearance of spontaneous vortices in lead superconducting films with embedded magnetic nanoparticles and a temperature-induced phase transition between different vortex phases. Unlike common vortices in superconductors, the vortex phase appears in the absence of applied magnetic field. The vortices nucleate exclusively due to the stray field of the magnetic nanoparticles, which serve the dual role of providing the internal field and simultaneously acting as pinning centers. Transport measurements reveal dynamical phase transitions that depend on temperature (T) and applied field (H) and support the obtained H-T phase diagram.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000262245200092 Publication Date 2008-12-30
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 15 Open Access (up)
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76005 Serial 3109
Permanent link to this record
 
 
Author Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A.
Title Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments Type A1 Journal article
Year 2009 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 42 Issue 6 Pages 065107,1-065107,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000263824200024 Publication Date 2009-03-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 37 Open Access (up)
Notes Iwt Approved Most recent IF: 2.588; 2009 IF: 2.083
Call Number UA @ lucian @ c:irua:73246 Serial 3110
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Author Yusupov, M.; Saraiva, M.; Depla, D.; Bogaerts, A.
Title Sputter deposition of MgxAlyOz thin films in a dual-magnetron device : a multi-species Monte Carlo model Type A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue 7 Pages 073043
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A multi-species Monte Carlo (MC) model, combined with an analytical surface model, has been developed in order to investigate the general plasma processes occurring during the sputter deposition of complex oxide films in a dual-magnetron sputter deposition system. The important plasma species, such as electrons, Ar+ ions, fast Ar atoms and sputtered metal atoms (i.e. Mg and Al atoms) are described with the so-called multi-species MC model, whereas the deposition of MgxAlyOz films is treated by an analytical surface model. Targetsubstrate distances for both magnetrons in the dual-magnetron setup are varied for the purpose of growing stoichiometric complex oxide thin films. The metal atoms are sputtered from pure metallic targets, whereas the oxygen flux is only directed toward the substrate and is high enough to obtain fully oxidized thin films but low enough to avoid target poisoning. The calculations correspond to typical experimental conditions applied to grow these complex oxide films. In this paper, some calculation results are shown, such as the densities of various plasma species, their fluxes toward the targets and substrate, the deposition rates, as well as the film stoichiometry. Moreover, some results of the combined model are compared with experimental observations. Note that this is the first complete model, which can be applied for large and complicated magnetron reactor geometries, such as dual-magnetron configurations. With this model, we are able to describe all important plasma species as well as the deposition process. It can also be used to predict film stoichiometries of complex oxide films on the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000307072500003 Publication Date 2012-07-21
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 2 Open Access (up)
Notes Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:100100 Serial 3111
Permanent link to this record
 
 
Author Elmonov, A.A.; Yusupov, M.S.; Dzhurakhalov, A.A.; Bogaerts, A.
Title Sputtering of Si(001) and SiC(001) by grazing ion bombardment Type P1 Proceeding
Year 2008 Publication Abbreviated Journal
Volume Issue Pages 209-213
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The peculiarities of sputtering processes at 0.5-5 keV Ne grazing ion bombardment of Si(001) and SiC(001) surfaces and their possible application for the surface modification have been studied by computer simulation. Sputtering yields in the primary knock-on recoil atoms regime versus the initial energy of incident ions (E(0) = 0.5-5 keV) and angle of incidence (psi = 0-30 degrees) counted from a target surface have been calculated. Comparative studies of layer-by-layer sputtering for Si(001) and SiC(001) surfaces versus the initial energy of incident ions as well as an effective sputtering and sputtering threshold are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue 84 Edition
ISSN 978-86-80019-27-7 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access (up)
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:95704 Serial 3112
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Author Molnar, B.; Vasilopoulos, P.; Peeters, F.M.
Title Square-wave conductance through a chain of rings due to spin-orbit interaction Type P1 Proceeding
Year 2005 Publication AIP conference proceedings Abbreviated Journal
Volume 772 Issue Pages 1335-1336
Keywords P1 Proceeding; Condensed Matter Theory (CMT)
Abstract We study ballistic electron transport through a finite chain of quantum circular rings in the presence of spin-orbit interaction (SOI) of strength alpha. The transmission and reflection coefficients for a single ring, obtained analytical lylead to the conductance for a chain of rings as a function of alpha and of the wave vector k of the incident electron. Due to destructive spin interferences the chain can be totaly opaque for certain ranges of k the width of which depends on the value of alpha. A periodic modulation of a widens up the gaps considerably and produces a nearly binary conductance output.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0094-243x ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access (up)
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:94771 Serial 3113
Permanent link to this record
 
 
Author Malo, S.; Abakumov, A.M.; Daturi, M.; Pelloquin, D.; Van Tendeloo, G.; Guesdon, A.; Hervieu, M.
Title Sr21Bi8Cu2(CO3)(2)O-41, a Bi5+ Oxycarbonate with an Original 10L Structure Type A1 Journal article
Year 2014 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 53 Issue 19 Pages 10266-10275
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The layered structure of Sr21Bi8Cu2(CO3)(2)O-41 (Z = 2) was determined by transmission electron microscopy, infrared spectroscopy, and powder X-ray diffraction refinement in space group P6(3)/mcm (No. 194), with a = 10.0966(3)angstrom and c = 26.3762(5)angstrom. This original 10L-type structure is built from two structural blocks, namely, [Sr15Bi6Cu2(CO3)O-29] and [Sr6Bi2(CO3)O-12]. The Bi5+ cations form [Bi2O10] dimers, whereas the Cu2+ and C atoms occupy infinite tunnels running along (c) over right arrow. The nature of the different blocks and layers is discussed with regard to the existing hexagonal layered compounds. Sr21Bi8Cu2(CO3)(2)O-41 is insulating and paramagnetic.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000342856800039 Publication Date 2014-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record
Impact Factor 4.857 Times cited Open Access (up)
Notes Approved Most recent IF: 4.857; 2014 IF: 4.762
Call Number UA @ lucian @ c:irua:121115 Serial 3114
Permanent link to this record
 
 
Author Shanenko, A.A.; Smondyrev, M.A.; Devreese, J.T.
Title Stabilisation of bipolarons by polaron environment Type A1 Journal article
Year 1996 Publication Solid state communications Abbreviated Journal Solid State Commun
Volume 98 Issue Pages 1091
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1996UT02900012 Publication Date 0000-00-00
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 1.897 Times cited 11 Open Access (up)
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:16186 Serial 3115
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Author Michel, A.; Pierron-Bohnes, V.; Jay, J.P.; Panissod, P.; Lefebvre, S.; Bessière, M.; Fischer, H.E.; Van Tendeloo, G.
Title Stabilisation of fcc cobalt layers by 0.4 nm thick manganese layers in Co/Mn superlattices Type A1 Journal article
Year 2001 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 19 Issue 2 Pages 225-239
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000167425800008 Publication Date 2003-05-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 8 Open Access (up)
Notes Approved Most recent IF: 1.461; 2001 IF: 1.811
Call Number UA @ lucian @ c:irua:54779 Serial 3116
Permanent link to this record
 
 
Author Fang, C.M.; van Huis, M.A.; Thijsse, B.J.; Zandbergen, H.W.
Title Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 5 Pages 054116-054116,7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000300931900004 Publication Date 2012-02-29
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 18 Open Access (up)
Notes Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97201 Serial 3117
Permanent link to this record
 
 
Author Goldoni, G.; Schweigert, V.; Peeters, F.M.
Title Stability and dynamical properties of a double-layer Wigner crystal in two dimensions Type A1 Journal article
Year 1996 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 361/362 Issue Pages 163-166
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UZ03300041 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.925 Times cited 4 Open Access (up)
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:15814 Serial 3118
Permanent link to this record
 
 
Author Fang, C.M.; van Huis, M.A.; Zandbergen, H.W.
Title Stability and structures of the CFCC-TmC phases : a first-principles study Type A1 Journal article
Year 2012 Publication Computational materials science Abbreviated Journal Comp Mater Sci
Volume 51 Issue 1 Pages 146-150
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000296214300020 Publication Date 2011-08-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0256; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.292 Times cited 18 Open Access (up)
Notes Approved Most recent IF: 2.292; 2012 IF: 1.878
Call Number UA @ lucian @ c:irua:93277 Serial 3119
Permanent link to this record
 
 
Author Fang, C.M.; van Huis, M.A.; Zandbergen, H.W.
Title Stability and structures of the \epsilon-phases of iron nitrides and iron carbides from first principles Type A1 Journal article
Year 2011 Publication Scripta materialia Abbreviated Journal Scripta Mater
Volume 64 Issue 3 Pages 296-299
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract First-principles calculations were performed for the ε-phases and other iron carbides/nitrides with hexagonal close-packed Fe sublattices. Although these nitrides/carbides have similar crystal structures, they exhibit different chemical and physical properties. Relative to α-Fe, graphite and N2, all the ε-type nitrides are stable, while all the carbides are metastable. The lattice parameters of the ε-iron nitrides vary differently from those of the ε-carbides, as a function of the concentration of X (Xdouble bond; length as m-dashN, C). The structural relationships of ε-Fe2X with η-Fe2X and ζ-Fe2X are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000285323300022 Publication Date 2010-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6462; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.747 Times cited 29 Open Access (up)
Notes Approved Most recent IF: 3.747; 2011 IF: 2.699
Call Number UA @ lucian @ c:irua:86974 Serial 3120
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Author Berdiyorov, G.R.; Baelus, B.J.; Milošević, M.V.; Peeters, F.M.
Title Stability and transition between vortex configurations in square mesoscopic samples with antidots Type A1 Journal article
Year 2003 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 68 Issue Pages 174521,1-19
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000186971600089 Publication Date 2003-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 51 Open Access (up)
Notes Approved Most recent IF: 3.836; 2003 IF: NA
Call Number UA @ lucian @ c:irua:44984 Serial 3121
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Author Smondyrev, M.A.; Shanenko, A.A.; Devreese, J.T.
Title Stability criterion for large bipolarons in a polaron-gas background Type A1 Journal article
Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 63 Issue Pages 024302,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited Open Access (up)
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:34310 Serial 3122
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Author Goldoni, G.; Peeters, F.M.
Title Stability, dynamical properties and melting of a classical bi-layer Wigner crystal Type A1 Journal article
Year 1996 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 53 Issue Pages 4591-4603
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1996TZ17700056 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 117 Open Access (up)
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:15800 Serial 3123
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Author Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.; van Duin, A.T.
Title Stability of CH3 molecules trapped on hydrogenated sites of graphene Type A1 Journal article
Year 2014 Publication Physica: B : condensed matter Abbreviated Journal Physica B
Volume 455 Issue Pages 60-65
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules. (C) 2014 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000344239200016 Publication Date 2014-07-30
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 5 Open Access (up)
Notes ; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN and the Flemish Science Foundation (FWO-VI). A. van Duin acknowledges funding from the Air Force Office of Scientific Research (AFOSR) under Grant no. FA9550-10-1-0563 G. R. Berdiyorov acknowledges support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR projects. ; Approved Most recent IF: 1.386; 2014 IF: 1.319
Call Number UA @ lucian @ c:irua:121193 Serial 3124
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Author Peeters, F.M.; Szafran, B.; Chwiej, T.; Bednarek, S.; Adamowski, J.
Title Stability of charged exciton states in quantum wires Type A1 Journal article
Year 2006 Publication Few-body systems Abbreviated Journal Few-Body Syst
Volume 38 Issue 2/4 Pages 121-124
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Wien Editor
Language Wos 000238498200013 Publication Date 2006-05-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0177-7963;1432-5411; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.877 Times cited 3 Open Access (up)
Notes Approved Most recent IF: 0.877; 2006 IF: 0.765
Call Number UA @ lucian @ c:irua:60035 Serial 3125
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Author Pina, J.C.; de Souza Silva, C.C.; Milošević, M.V.
Title Stability of fractional vortex states in a two-band mesoscopic superconductor Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 2 Pages 024512
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the stability of noncomposite fractional vortex states in a mesoscopic two-band superconductor within the two-component Ginzburg-Landau model. Our analysis explicitly takes into account the relationship between the model parameters and microscopic material parameters, such as partial density of states, Fermi velocities and elements of the electron-phonon coupling matrix. We have found that states with different phase winding number in each band (L-1 not equal L-2) and fractional flux can exist in many different configurations, including rather unconventional ones where the dominating band carries larger winding number and states where vertical bar L-1 – L-2 vertical bar > 1. We present a detailed analysis of the stability of the observed vortex structures with respect to changing the microscopic parameters, showing that, in the weak coupling case, fractional vortex states can be assessed in essentially the whole range of temperatures and applied magnetic fields in which both bands are active. Finally, we propose an efficient way of increasing the range of parameters for which these fractional vortex states can be stabilized. In particular, our proposal allows for observation of fractional vortex structures in materials with stronger coupling, where those states are forbidden at a homogeneous field. This is accomplished with the help of the stray fields of a suitably prepared magnetic dot placed nearby the superconducting disk.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000306309600006 Publication Date 2012-07-14
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 38 Open Access (up)
Notes ; We thank Eric B. Claude, Miguel A. Zorro, and Rogerio M. da Silva for assistance in the development of the numerical code used in our simulations. This work was supported by the Brazilian science agencies CNPq and FACEPE, by the FACEPE/CNPq-PRONEX program, under Grant No. APQ-0589-1.05/08, and by CNPq-FWO Brazil-Flanders co-operation program. M.V.M. acknowledges support from the CAPES-PVE program. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:100766 Serial 3126
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Author Smondyrev, M.A.; Verbist, G.; Peeters, F.M.; Devreese, J.T.
Title Stability of multipolaron matter Type A1 Journal article
Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 47 Issue 5 Pages 2596-2601
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993KL78900022 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 10 Open Access (up)
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:5745 Serial 3127
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Author Tian, H.; Schryvers, D.; Liu, D.; Jiang, Q.; van Humbeeck, J.
Title Stability of Ni in nitinol oxide surfaces Type A1 Journal article
Year 2011 Publication Acta biomaterialia Abbreviated Journal Acta Biomater
Volume 7 Issue 2 Pages 892-899
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The stability of Ni in titanium oxide surface layers on nitinol wires known to release certain amounts of Ni was investigated by first principles density functional theory and transmission electron microscopy. The oxides were identified as a combination of TiO and TiO2 depending on the thickness of the layer. The calculations indicate that free Ni atoms can exist in TiO at ambient temperature while Ni particles form in TiO2, which was confirmed by the transmission electron microscopy observations. The results are discussed with respect to surface stability and Ni release due to free Ni atoms and Ni particles.
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos 000286707700047 Publication Date 2010-09-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-7061; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 39 Open Access (up)
Notes Fwo Approved Most recent IF: 6.319; 2011 IF: 4.865
Call Number UA @ lucian @ c:irua:85998 Serial 3128
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Author Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
Title Stability of Sb-Te layered structures : first-principles study Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144114-144114,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000303115400004 Publication Date 2012-04-23
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 14 Open Access (up)
Notes Iwt; Fwo Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98255 Serial 3129
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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 3 Open Access (up)
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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