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Author Mandal, T.K.; Croft, M.; Hadermann, J.; Van Tendeloo, G.; Stephens, P.W.; Greenblatt, M.
Title La2MnVO6 double perovskite: a structural, magnetic and X-ray absorption investigation Type A1 Journal article
Year 2009 Publication Journal of materials chemistry Abbreviated Journal J Mater Chem
Volume 19 Issue 25 Pages 4382-4390
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The synthesis, electron diffraction (ED), synchrotron X-ray and neutron structure, X-ray absorption spectroscopy (XAS) and magnetic property studies of La2MnVO6 double perovskite are described. Analysis of the synchrotron powder X-ray diffraction data for La2MnVO6 indicates a disordered arrangement of Mn and V at the B-site of the perovskite structure. Absence of super-lattice reflections in the ED patterns for La2MnVO6 supports the disordered cation arrangement. Room temperature time-of-flight (TOF) neutron powder diffraction (NPD) data show no evidence of cation ordering, in corroboration with the ED and synchrotron studies (orthorhombic Pnma, a = 5.6097(3), b = 7.8837(5) and c = 5.5668(3) ; 295 K, NPD). A comparison of XAS analyses of La2TVO6 with T = Ni and Co shows T2+ formal oxidation state while the T = Mn material evidences a Mn3+ admixture into a dominantly Mn2+ ground state. V-K edge measurements manifest a mirror image behavior with a V4+ state for T = Ni and Co with a V3+ admixture arising in the T = Mn material. The magnetic susceptibility data for La2MnVO6 show ferromagnetic correlations; the observed effective moment, µeff (5.72 µB) is much smaller than the calculated moment (6.16 µB) based on the spin-only formula for Mn2+ (d5, HS) /V4+ (d1), supportive of the partly oxidized Mn and reduced V scenario (Mn3+/V3+).
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000266989800015 Publication Date 2009-04-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0959-9428;1364-5501; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 10 Open Access
Notes (down) Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:77367 Serial 3540
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Author Sun, M.; Rousse, G.; Abakumov, A.M.; Saubanere, M.; Doublet, M.-L.; Rodriguez-Carvajal, J.; Van Tendeloo, G.; Tarascon, J.-M.
Title Li2Cu2O(SO4)2: a possible electrode for sustainable Li-based batteries showing a 4.7 V redox activity vs Li+/Li0 Type A1 Journal article
Year 2015 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 27 Issue 27 Pages 3077-3087
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Li-ion batteries rely on the use of insertion positive electrodes with performances scaling with the redox potential of the 31) metals accompanying Liuptake/removal. Although not commonly studied, the Cu2+/Cu3+ redox potential has been predicted from theoretical calculations to possibly offer a high operating voltage redox couple. We herein report the synthesis and crystal structure of a hitherto-unknown oxysulfate phase, Li2Cu2O(SO4)(2), which contains infinite edgesharing CuO4 chains and presents attractive electrochemical redox activity with respect to Li+/Li, namely amphoteric characteristics. Li2Cu2O(SO4)(2) shows redox activity at 4.7 V vs Li+/Li corresponding to the oxidation of Cu2+ to Cu3+ enlisting ligand holes and associated with the reversible uptake-removal of 0.3 Li. Upon reduction, this compound reversibly uptakes similar to 2 Li at an average potential of about 2.5 V vs Li+/Li, associated with the Cu2+/Cu+ redox couple. The mechanism of the reactivity upon reduction is discussed in detail, with particular attention to the occasional appearance of an oscillation wave in the discharge profile. Our work demonstrates that Cu-based compounds can indeed be fertile scientific ground in the search for new high-energy-density electrodes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000353865800043 Publication Date 2015-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 20 Open Access
Notes (down) Approved Most recent IF: 9.466; 2015 IF: 8.354
Call Number c:irua:126061 Serial 3541
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Author Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
Title Mg8Rh4B: a new type of boron stabilized Ti2Ni structure Type A1 Journal article
Year 2006 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 179 Issue 9 Pages 2751-2761
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000240157400004 Publication Date 2006-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 11 Open Access
Notes (down) Approved Most recent IF: 2.299; 2006 IF: 2.107
Call Number UA @ lucian @ c:irua:60810 Serial 3544
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Author Li, M.R.; Croft, M.; Stephens, P.W.; Ye, M.; Vanderbilt, D.; Retuerto, M.; Deng, Z.; Grams, C.P.; Hemberger, J.; Hadermann, J.; Li, W.M.; Jin, C.Q.; Saouma, F.O.; Jang, J.I.; Akamatsu, H.; Gopalan, V.; Walker, D.; Greenblatt, M.;
Title Mn2FeWO6 : a new Ni3TeO6-type polar and magnetic oxide Type A1 Journal article
Year 2015 Publication Advanced materials Abbreviated Journal Adv Mater
Volume 27 Issue 27 Pages 2177-2181
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Mn22+Fe2+W6+O6, a new polar magnetic phase, adopts the corundum-derived Ni3TeO6-type structure with large spontaneous polarization (P-S) of 67.8 mu C cm-2, complex antiferromagnetic order below approximate to 75 K, and field-induced first-order transition to a ferrimagnetic phase below approximate to 30 K. First-principles calculations predict a ferrimagnetic (udu) ground state, optimal switching path along the c-axis, and transition to a lower energy udu-udd magnetic double cell.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000352548900004 Publication Date 2015-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0935-9648; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 19.791 Times cited 32 Open Access
Notes (down) Approved Most recent IF: 19.791; 2015 IF: 17.493
Call Number c:irua:126002 Serial 3545
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Author Morozov, V.; Arakcheeva, A.; Redkin, B.; Sinitsyn, V.; Khasanov, S.; Kudrenko, E.; Raskina, M.; Lebedev, O.; Van Tendeloo, G.
Title Na2/7Gd4/7MoO4 : a modulated scheelite-type structure and conductivity properties Type A1 Journal article
Year 2012 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 51 Issue 9 Pages 5313-5324
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Scheelite-type compounds with the general formula (A1,A2)n[(B1,B2)O4]m (2/3 ≤ n/m ≤ 3/2) are the subject of large interest owing to their stability, relatively simple preparation, and optical properties. The creation of cation vacancies (□) in the scheelite-type framework and the ordering of A cations and vacancies can be a new factor in controlling the scheelite-type structure and properties. For a long time, cation-deficient Nd3+:M2/7Gd4/7□1/7MoO4 (M = Li, Na) compounds were considered as potential lasers with diode pumping. They have a defect scheelite-type 3D structure (space group I41/a) with a random distribution of Li+(Na+), Gd3+, and vacancies in the crystal. A Na2/7Gd4/7MoO4 single crystal with scheelite-type structure has been grown by the Czochralski method. Transmission electron microscopy revealed that Na2/7Gd4/7MoO4 has a (3 + 2)D incommensurately modulated structure. The (3 + 2)D incommensurately modulated scheelite-type cation-deficient structure of Na2/7Gd4/7MoO4 [super space group I4̅ (αβ0,βα0)00] has been solved from single-crystal diffraction data. The solution of the (3 + 2)D incommensurately modulated structure revealed the partially disordered distribution of vacancies and Na and Gd cations. High-temperature conductivity measurements performed along the [100] and [001] orientation of the single crystal revealed that the conductivity of Na2/7Gd4/7MoO4 at T = 973 K equals σ = 1.13 × 105 Ω1 cm1.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000303952900055 Publication Date 2012-04-19
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; WoS citing articles
Impact Factor 4.857 Times cited 37 Open Access
Notes (down) Approved Most recent IF: 4.857; 2012 IF: 4.593
Call Number UA @ lucian @ c:irua:98385 Serial 3547
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Author Korneychik, O.E.; Batuk, M.; Abakumov, A.M.; Hadermann, J.; Rozova, M.G.; Sheptyakov, D.V.; Pokholok, K.V.; Filimonov, D.S.; Antipov, E.V.
Title Pb2.85Ba2.15Fe4SnO13 : a new member of the AnBnO3n-2 anion-deficient perovskite-based homologous series Type A1 Journal article
Year 2011 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 184 Issue 12 Pages 3150-3157
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Pb2.85Ba2.15Fe4SnO13, a new n=5 member of the anion-deficient perovskite based AnBnO3n−2 (A=Pb, Ba, B=Fe, Sn) homologous series, was synthesized by the solid state method. The crystal structure of Pb2.85Ba2.15Fe4SnO13 was investigated using a combination of neutron powder diffraction, electron diffraction, high angle annular dark field scanning transmission electron microscopy and Mössbauer spectroscopy. It crystallizes in the Ammm space group with unit cell parameters a=5.7990(1) Å, b=4.04293(7) Å and c=26.9561(5) Å. The Pb2.85Ba2.15Fe4SnO13 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110](1̄01)p crystallographic shear (CS) planes. The corner-sharing FeO6 octahedra at the CS planes are transformed into edge-sharing FeO5 distorted tetragonal pyramids. The octahedral positions in the perovskite blocks between the CS planes are jointly taken up by Fe and Sn, with a preference of Sn towards the position at the center of the perovskite block. The chains of FeO5 pyramids and (Fe,Sn)O6 octahedra of the perovskite blocks delimit six-sided tunnels at the CS planes occupied by double chains of Pb atoms. The compound is antiferromagnetically ordered below TN=368±15 K.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000297662500003 Publication Date 2011-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 7 Open Access
Notes (down) Approved Most recent IF: 2.299; 2011 IF: 2.159
Call Number UA @ lucian @ c:irua:94013 Serial 3550
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Author Zakharova, E.Y.; Kazakov, S.M.; Isaeva, A.A.; Abakumov, A.M.; Van Tendeloo, G.; Kuznetsov, A.N.
Title Pd5InSe and Pd8In2Se : new metal-rich homological selenides with 2D palladium-indium fragments : synthesis, structure and bonding Type A1 Journal article
Year 2014 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume 589 Issue Pages 48-55
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Two new metal-rich palladium-indium selenides, Pd5InSe and Pd8In2Se, were synthesized using a high-temperature ampoule technique. Their crystal structures were determined from Rietveld analysis of powder diffraction data, supported by energy-dispersive X-ray spectroscopy and selected area electron diffraction. Both compounds crystallize in tetragonal system with P4/mmm space group (Pd5InSe: a = 4.0290(3) angstrom, c = 6.9858(5) angstrom, Z = 1; Pd8In2Se: a = 4.0045(4) angstrom, c = 10.952(1) angstrom, Z = 1). The first compound belongs to the Pd5TlAs structure type, while the second one – to a new structure type. Main structural units in both selenides are indium-centered [Pd12In] cuboctahedra of the tetragonally distorted Cu3Au type, single-and double-stacked along the c axis in Pd5InSe and Pd8In2Se, respectively, alternating with [Pd8Se] rectangular prisms. DFT electronic structure calculations predict both compounds to be 3D metallic conductors and Pauli-like paramagnets. According to the bonding analysis based on the electron localization function topology, both compounds feature multi-centered palladium-indium interactions in their heterometallic fragments. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000330181400008 Publication Date 2013-12-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited 12 Open Access
Notes (down) Approved Most recent IF: 3.133; 2014 IF: 2.999
Call Number UA @ lucian @ c:irua:114840 Serial 3552
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Author Govorov, V.A.; Abakumov, A.M.; Rozova, M.G.; Borzenko, A.G.; Vassiliev, S.Y.; Mazin, V.M.; Afanasov, M.I.; Fabritchnyi, P.B.; Tsirlina, G.A.; Antipov, E.V.; Morozova, E.N.; Gippius, A.A.; Ivanov, V.V.; Van Tendeloo, G.
Title Sn2-2xSbxFexO4 solid solutions as possible inert anode materials in aluminum electrolysis Type A1 Journal article
Year 2005 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 17 Issue 11 Pages 3004-3011
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000229656000030 Publication Date 2005-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 11 Open Access
Notes (down) Approved Most recent IF: 9.466; 2005 IF: 4.818
Call Number UA @ lucian @ c:irua:59053 Serial 3554
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Author Zaikina, J.V.; Kovnir, K.A.; Sobolev, A.V.; Presniakov, I.A.; Prots, Y.; Baitinger, M.; Schnelle, W.; Olenev, A.V.; Lebedev, O.I.; Van Tendeloo, G.; Grin, Y.; Shevelkov, A.V.
Title Sn20.5-3.5As22I8: a largely disordered cationic clathrate with a new type of superstructure and abnormally low thermal conductivity Type A1 Journal article
Year 2007 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
Volume 13 Issue 18 Pages 5090-5099
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000247708300005 Publication Date 2007-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0947-6539;1521-3765; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.317 Times cited 44 Open Access
Notes (down) Approved Most recent IF: 5.317; 2007 IF: 5.330
Call Number UA @ lucian @ c:irua:65684 Serial 3556
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Author Chernov, S.V.; Dobrovolsky, Y.A.; Istomin, S.Y.; Antipov, E.V.; Grins, J.; Svensson, G.; Tarakina, N.V.; Abakumov, A.M.; Van Tendeloo, G.; Eriksson, S.G.; Rahman, S.M.H.;
Title _Sr{2}GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5 : a play in the octahedra to tetrahedra ratio in oxygen-deficient perovskites Type A1 Journal article
Year 2012 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 51 Issue 2 Pages 1094-1103
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Three different perovskite-related phases were isolated in the SrGa(1-x)Sc(x)O(2.5) system: Sr(2)GaScO(5), Sr(10)Ga(6)Sc(4)O(25), and SrGa(0.75)Sc(0.25)O(2.5), Sr(2)GaScO(5) (x = 0.5) crystallizes in a brownrnillerite-type structure [space group (S.G.) Icmm, a = 5.91048(5) angstrom, b = 15.1594(1) angstrom, and c = 5.70926(4) angstrom] with complete ordering of Sc(3+) and Ga(3+) over octahedral and tetrahedral positions, respectively. The crystal structure of Sr(10)Ga(6)Sc(4)O(25) (x = 0.4) was determined by the Monte Carlo method and refined using a combination of X-ray, neutron, and electron diffraction data [S.G. I4(1)/a, a = 17.517(1) angstrom, c = 32.830(3) angstrom]. It represents a novel type of ordering of the B cations and oxygen vacancies in perovskites. The crystal structure of Sr(10)Ga(6)Sc(4)O(25) can be described as a stacking of eight perovskite layers along the c axis ...[-(Sc/Ga)O(1.6)-SrO(0.8)-(Sc/Ga)O(1.8)-SrO(0.8)-](2 center dot center dot center dot) Similar to Sr(2)GaScO(5), this structure features a complete ordering of the Sc(3+) and Ga(3+) cations over octahedral and tetrahedral positions, respectively, within each layer. A specific feature of the crystal structure of Sr(10)Ga(6)Sc(4)O(25) is that one-third of the tetrahedra have one vertex not connected with other Sc/Ga cations. Further partial replacement of Sc(3+) by Ga(3+) leads to the formation of the cubic perovskite phase SrGa(0.75)Sc(0.25)O(2.5) (x = 0.25) with a = 3.9817(4) angstrom. This compound incorporates water molecules in the structure forming SrGa(0.75)Sc(0.25)O(2.5)center dot xH(2)O hydrate, which exhibits a proton conductivity of similar to 2.0 x 10(-6) S/cm at 673 K.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000299028800042 Publication Date 2011-12-22
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; WoS citing articles
Impact Factor 4.857 Times cited 14 Open Access
Notes (down) Approved Most recent IF: 4.857; 2012 IF: 4.593
Call Number UA @ lucian @ c:irua:96229 Serial 3559
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Author Whaley, L.W.; Lobanov, M.V.; Sheptyakov, D.; Croft, M.; Ramanujachary, K.V.; Lofland, S.; Stephens, P.W.; Her, J.H.; Van Tendeloo, G.; Rossell, M.; Greenblatt, M.;
Title Sr3Fe5/4Mo3/4O6.9, an n = 2 Ruddlesden-Popper phase: synthesis and properties Type A1 Journal article
Year 2006 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 18 Issue 15 Pages 3448-3457
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000239085900010 Publication Date 2006-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 15 Open Access
Notes (down) Approved Most recent IF: 9.466; 2006 IF: 5.104
Call Number UA @ lucian @ c:irua:60579 Serial 3560
Permanent link to this record
 

 
Author Tafuri, F.; Carillo, F.; Lombardi, F.; Granozio, F.M.; dii Uccio, U.S.; Testa, G.; Sarnelli, E.; Verbist, K.; Van Tendeloo, G.
Title YBa2Cu3O7-x Josephson junctions and dc SQUIDs based on 45\text{\textdegree} a-axis tilt and twist grain boundaries : atomically clean interfaces for applications Type A1 Journal article
Year 1999 Publication Superconductor science and technology T2 – International Superconductive Electronics Conference, JUN 21-25, 1999, BERKELEY, CALIFORNIA Abbreviated Journal Supercond Sci Tech
Volume 12 Issue 11 Pages 1007-1009
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract YBa2Cu3O7-x artificial grain boundary Josephson junctions have been fabricated, employing a recently implemented biepitaxial technique. The grain boundaries can be obtained by controlling the orientation of the MgO seed layer and are characterized by a misalignment of the c-axes (45 degrees a-axis tilt or 45 degrees a-axis twist). These types of grain boundaries are still mostly unexplored. We carried out a complete characterization of their transport properties and microstructure. Junctions and de SQUIDs associated with these grain boundaries exhibit an excellent Josephson phenomenology and high values of the ICRN product and of the magnetic flux-to-voltage transfer parameter respectively. Remarkable differences in the transport parameters of tilt and twist junctions have been observed, which can be of interest for several applications. A maximum speed of Josephson vortices as calculated from the voltage step values of the order of 2 x 10(6) m s(-1) is obtained. These devices could also have some impact on experiments designed to study the symmetry of the order parameter, exploiting their microstructure and anisotropic properties. High-resolution electron microscopy showed the presence of perfect basal plane faced boundaries in the cross sections of tilt boundaries.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000083948400093 Publication Date 2002-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-2048;1361-6668; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.878 Times cited 3 Open Access
Notes (down) Approved Most recent IF: 2.878; 1999 IF: 1.728
Call Number UA @ lucian @ c:irua:102896 Serial 3565
Permanent link to this record
 

 
Author Ball, J.M.; Schryvers, D.
Title The analysis of macrotwins in NiAl martensite Type A1 Journal article
Year 2003 Publication Journal de physique: 4 T2 – 10th International Conference on Martensitic Transformations, JUN 10-14, 2002, ESPOO, FINLAND Abbreviated Journal J Phys Iv
Volume 112 Issue Part 1 Pages 159-162
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We present a theoretical study of macrotwins arising in cubic to tetragonal martensitic transformations. The results help to explain some features of such macrotwins observed in Ni65Al35.
Address
Corporate Author Thesis
Publisher Place of Publication Les Ulis Editor
Language Wos 000186503200024 Publication Date 2008-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1155-4339; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 11 Open Access
Notes (down) Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:103275 Serial 3569
Permanent link to this record
 

 
Author Martin, J.M.L.; Francois; Gijbels, R.
Title The anharmonic-force field of thioformaldehyde, h2cs, by ab-initio methods Type A1 Journal article
Year 1994 Publication Journal of molecular spectroscopy Abbreviated Journal J Mol Spectrosc
Volume 168 Issue 2 Pages 363-373
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The quartic force field of thioformaldehyde has been calculated ab initio using large basis sets and augmented coupled cluster methods. Calculated fundamentals are in excellent agreement with experiment, as is the most important Coriolis coupling constant. Computed values for the anharmonicity, rovibrational coupling, and centrifugal distortion constants of the four isotopomers (H2CS)-S-32, (H2CS)-S-34, (HDCS)-S-32, and (D2CS)-S-32 have been reported. Predictions have been made for all vibrational transitions from the ground state to excited states with at most two quanta for these isotopomers, both using second-order perturbation theory corrected for Darling-Dennison resonance and using vibrational SCF-CI calculations. For (D2CS)-S-32, perturbation theory performs quite well; for the other isotopomers, performance is poorer for states involving excitation of the out-of-plane bend and, for the (H2CS)-S-32 and (H2CS)-S-34 isotopomers, also for the antisymmetric bend that is in severe Coriolis resonance with it. A possible explanation has been suggested. (C) 1994 Academic Press, Inc.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1994PU60800015 Publication Date 2002-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2852; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.482 Times cited 18 Open Access
Notes (down) Approved PHYSICS, APPLIED 47/145 Q2 #
Call Number UA @ lucian @ c:irua:95414 Serial 3570
Permanent link to this record
 

 
Author Sreckovic, M.Z.; Tomic, E.; Ostojic, S.M.; Ilic, J.T.; Bundaleski, N.; Sekulic, R.S.; Mlinar, V.
Title The application of laser beam diffraction and scattering methods in the measurement of shape and determination of material parameters Type A1 Journal article
Year 2007 Publication Lasers in Engineering (Old City Publishing) Abbreviated Journal Laser Eng
Volume 17 Issue 3-4 Pages 179-196
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Lasers can be used for many applications including determination of size, in addition to the theory of diffraction and material dispersion phenomena. In this paper we calculated the corrections in angular intensity for the Gaussian and uniform particle distributions, the scattering intensity on cylindrical objects. We also evaluated the necessary mathematical summations. In addition, we analyse and Simulate the special positions of detectors using laser Doppler anemometric (LDA) methods, which can be used to determine the particle diameter. The dispersion measurements for actual fibres are given at the end. The geometric and material parameters of these fibres were taken before the evaluation of the angular scattering intensity.
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 Edition
ISSN 0898-1507 ISBN Additional Links UA library record; WoS full record;
Impact Factor 0.214 Times cited Open Access
Notes (down) Approved Most recent IF: 0.214; 2007 IF: 0.188
Call Number UA @ lucian @ c:irua:104050 Serial 3571
Permanent link to this record
 

 
Author Baelus, B.J.; Peeters, F.M.
Title The effect of surface defects on the vortex expulsion and penetration in mesoscopic superconducting disks Type A1 Journal article
Year 2004 Publication Physica: C : superconductivity T2 – 7th International Conference on Materials and Mechanisms of, Superconductive and High Temperature Superconductors, MAY 25-30, 2003, Rio de Janeiro, BRAZIL Abbreviated Journal Physica C
Volume 408 Issue Pages 543-544
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Within the framework of the nonlinear Ginzburg-Landau theory we investigate how the vortex expulsion and penetration fields are influenced by the presence of surface defects in superconducting disks with zero thickness. We studied different types and sizes of defects. (C) 2004 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000224051700228 Publication Date 2004-08-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.404 Times cited 1 Open Access
Notes (down) Approved Most recent IF: 1.404; 2004 IF: 1.072
Call Number UA @ lucian @ c:irua:102759 Serial 3576
Permanent link to this record
 

 
Author Battle, P.D.; Avdeev, M.; Hadermann, J.
Title The interplay of microstructure and magnetism in La3Ni2SbO9 Type A1 Journal article
Year 2014 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 220 Issue Pages 163-166
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract La3Ni2SbO9 adopts a perovskite-related structure in which the six-coordinate cation sites are occupied alternately by Ni2+ and a disordered arrangement of Ni2+/Sb5+. A polycrystalline sample has been studied by neutron diffraction in applied magnetic fields of 0 <= H/kOe <= 50 at 5 K. In 0 kOe, weak magnetic Bragg scattering consistent with the adoption of a G-type ferrimagnetic structure is observed; the ordered component of the magnetic moment was found to be 0.89(7) mu(B) per Ni2+ cation. This increased to 1.60(3) mu(B) in a field of 50 kOe. Transmission electron microscopy revealed variations in the Ni:Sb ratio across crystallites of the sample. It is proposed that these composition variations disrupt the magnetic superexchange interactions within the compound, leading to domain formation and a reduced average moment. The application of a magnetic field aligns the magnetisation vectors across the crystal and the average moment measured by neutron diffraction increases accordingly. The role played by variations in the local chemical composition in determining the magnetic properties invites comparison with the behaviour of relaxor ferroelectrics. (C) 2014 Elsevier Inc. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000343346100024 Publication Date 2014-09-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 13 Open Access
Notes (down) Approved Most recent IF: 2.299; 2014 IF: 2.133
Call Number UA @ lucian @ c:irua:121134 Serial 3588
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Author Mukhopadhyay, S.; Peeters, F.M.
Title The pinning effect in a parabolic quantum dot Type A1 Journal article
Year 2002 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 14 Issue 34 Pages 8005-8010
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using improved Wigner-Brillouin perturbation theory we study resonant electron-phonon interaction in a semiconductor quantum dot. We predict pinning of the excited energy levels to the ground state level plus one optical phonon as a function of the strength of the confinement potential. This effect should be observable through optical spectroscopic measurements.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000178051800022 Publication Date 2002-09-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 4 Open Access
Notes (down) Approved Most recent IF: 2.649; 2002 IF: 1.775
Call Number UA @ lucian @ c:irua:102824 Serial 3591
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Author Teodorescu, V.S.; Mihailescu, I.N.; Gyorgy, E.; Luches, A.; Martino, M.; Nistor, L.C.; van Landuyt, J.; Hermann, J.
Title The study of a crater forming on the surface of a Ti target submitted to multipulse excimer laser irradiation under low pressure N2 Type A1 Journal article
Year 1996 Publication Journal of modern optics Abbreviated Journal J Mod Optic
Volume 43 Issue 9 Pages 1773-1784
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A Ti target was submitted to laser ablation in low ambient pressure N-2. Electron microscopy examination of the cross-section of the crater zone forming on the Ti target, and XPS analyses, indicate that there is a small effect on the nitridation processes taking place on and in the vicinity of the target. The studies show a zone influenced by the multipulse laser treatment extending beneath the crater down to a depth of the same order of magnitude as the crater depth (i.e. similar to 10 mu m). In this zone, TiN could be identified as being present only in traces, while the whole zone exhibited a layer structure with differences in morphology and mechanical wear.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1996VF31900002 Publication Date 2007-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0950-0340;1362-3044; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.008 Times cited 11 Open Access
Notes (down) Approved PHYSICS, APPLIED 47/145 Q2 #
Call Number UA @ lucian @ c:irua:95238 Serial 3594
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Author Dixon, E.; Hadermann, J.; Hayward, M.A.
Title The synthesis and complex anion-vacancy ordered structure of La0.33Sr0.67MnO2.42 Type A1 Journal article
Year 2011 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 184 Issue 7 Pages 1791-1799
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The low-temperature topotactic reduction of La0.33Sr0.67MnO3 with NaH results in the formation of La0.33Sr0.67MnO2.42. A combination of neutron powder and electron diffraction data show that La0.33Sr0.67MnO2.42 adopts a novel anion-vacancy ordered structure with a 6-layer OOTOOT' stacking sequence of the octahedral and tetrahedral layers (Pcmb, a=5.5804(1) Å, b=23.4104(7) Å, c=11.2441(3) Å). A significant concentration of anion vacancies at the anion site, which links neighbouring octahedral layers means that only 25% of the octahedral manganese coordination sites actually have 6-fold MnO6 coordination, the remainder being MnO5 square-based pyramidal sites. The chains of cooperatively twisted apex-linked MnO4 tetrahedra adopt an ordered -LRLR- arrangement within each tetrahedral layer. This is the first published example of a fully refined structure of this type which exhibits such intralayer ordering of the twisted tetrahedral chains. The rationale behind the contrasting structures of La0.33Sr0.67MnO2.42 and other previously reported reduced La1−xSrxMnO3−y phases is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000292718500032 Publication Date 2011-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 8 Open Access
Notes (down) Approved Most recent IF: 2.299; 2011 IF: 2.159
Call Number UA @ lucian @ c:irua:90885 Serial 3600
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Author Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S.
Title The synthesis and thermodynamic properties of strontium fluoromanganite Sr2.5Mn6O12.5-\deltaF2 Type A1 Journal article
Year 2010 Publication Russian journal of physical chemistry A Abbreviated Journal Russ J Phys Chem A+
Volume 84 Issue 12 Pages 2033-2038
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) (*) + m q (1), q (1), q (1) = c (2) (*) = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000284775000004 Publication Date 2011-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0036-0244;1531-863X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.581 Times cited 1 Open Access
Notes (down) Approved Most recent IF: 0.581; 2010 IF: 0.503
Call Number UA @ lucian @ c:irua:99190 Serial 3601
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Author Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.;
Title Theoretical aspects of graphene-like group IV semiconductors Type A1 Journal article
Year 2014 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 291 Issue Pages 98-103
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329327700022 Publication Date 2013-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 20 Open Access
Notes (down) Approved Most recent IF: 3.387; 2014 IF: 2.711
Call Number UA @ lucian @ c:irua:113765 Serial 3603
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Author Chu, D.P.; Peeters, F.M.; Kolodinski, S.; Roca, E.
Title Theoretical investigation of CoSi2/Si1-xGex detectors: influence of a Si tunneling barrier on the electro-optical characteristics Type A1 Journal article
Year 1996 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 79 Issue Pages 1151-1156
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos A1996TQ77500084 Publication Date 0000-00-00
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 2.183 Times cited 3 Open Access
Notes (down) Approved no
Call Number UA @ lucian @ c:irua:15801 Serial 3606
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Author Mlinar, V.; Schliwa, A.; Bimberg, D.; Peeters, F.M.
Title Theoretical study of electronic and optical properties of inverted GaAs/AlxGa1-xAs quantum dots with smoothed interfaces in an external magnetic field Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue Pages 205308,1-9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000246890900065 Publication Date 2007-09-24
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
Notes (down) Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:69652 Serial 3610
Permanent link to this record
 

 
Author Mlinar, V.; Peeters, F.M.
Title Theoretical study of InAs/GaAs quantum dots grown on [11k] substrates in the presence of a magnetic field Type A1 Journal article
Year 2006 Publication Microelectronics journal Abbreviated Journal Microelectron J
Volume 37 Issue 12 Pages 1427-1429
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Luton Editor
Language Wos 000242907400002 Publication Date 2006-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record
Impact Factor 1.163 Times cited Open Access
Notes (down) Approved Most recent IF: 1.163; 2006 IF: 0.651
Call Number UA @ lucian @ c:irua:62325 Serial 3612
Permanent link to this record
 

 
Author Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M.
Title Theoretical study of the stable states of small carbon clusters Cn (n=210) Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 23 Pages 235433,1-235433,8
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000262245400119 Publication Date 2008-12-24
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 35 Open Access
Notes (down) Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76006 Serial 3613
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Author Symons, D.M.; Peeters, F.M.; Lakrimi, M.; Khym, S.; Portal, J.C.; Mason, N.J.; Nicholas, R.J.; Walker, P.J.
Title Theory of the band mixing induced negative magnetoresistance in broken gap superlattices Type A1 Journal article
Year 1998 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 2 Issue Pages 353-357
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000075383500074 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 4 Open Access
Notes (down) Approved Most recent IF: 2.221; 1998 IF: NA
Call Number UA @ lucian @ c:irua:24183 Serial 3620
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Author Badalian, S.M.; Ibrahim, I.S.; Peeters, F.M.
Title Theory of the magneto-transport in a nonplanar two dimensional electron gas Type P3 Proceeding
Year 1997 Publication Abbreviated Journal
Volume Issue Pages 327-330
Keywords P3 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher World Scientific Place of Publication Singapore Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes (down) Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:19304 Serial 3623
Permanent link to this record
 

 
Author Riva, C.; Peeters, F.M.; Varga, K.
Title Theory of trions in quantum wells Type A1 Journal article
Year 2002 Publication Physica. E: Low-dimensional systems and nanostructures T2 – 14th International Conference on the Electronic Properties of, Two-Dimensional Systems, JUL 30-AUG 03, 2001, PRAGUE, CZECH REPUBLIC Abbreviated Journal Physica E
Volume 12 Issue 1-4 Pages 543-545
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We investigate the energy levels of the negatively and positively charged excitons (also called trions) in a 200 Angstrom wide GaAs quantum well in the presence of a perpendicular magnetic field. A comparison is made with the experimental results of Glasberg et al. (Phys. Rev. B. 59 (1999) R10 425) and of Yusa et al. (cond-mat/0103505). (C) 2002 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000175206300134 Publication Date 2002-10-15
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 2 Open Access
Notes (down) Approved Most recent IF: 2.221; 2002 IF: 1.107
Call Number UA @ lucian @ c:irua:103903 Serial 3624
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Author Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M.
Title Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study Type A1 Journal article
Year 2011 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 510 Issue 1/3 Pages 14-17
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000291478400002 Publication Date 2011-05-20
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 14 Open Access
Notes (down) Approved Most recent IF: 1.815; 2011 IF: 2.337
Call Number UA @ lucian @ c:irua:90453 Serial 3625
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