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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/72635


    Title: Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals
    Authors: Takada, Akira;Catlow, C. R. A.;Lin, J. S.;Price, G.D.;Lee, Ming-hsein;Milman, V.;Payne, M.C.
    Contributors: 淡江大學物理學系
    Keywords: Molecular-Dynamics;Brillouin-Zone;Special Points
    Date: 1995-01
    Issue Date: 2013-07-09 15:07:11 (UTC+8)
    Publisher: College Park: American Physical Society
    Abstract: We use ab initio pseudopotential electronic-structure methods to describe successfully both the detailed static structures and the structural transformation in B2O3 crystals. Employing a reduced cell volume, with full relaxation of all internal coordinates, our calculations model the structural transformation from the polymorph containing the BO3 triangular unit into that containing the BO4 tetrahedral unit. In order to interpret the mechanism, individual energy contributions to the total energy are analyzed.
    Relation: Physical Review B (Condensed Matter) 51(3), pp.1447-1455
    DOI: 10.1103/PhysRevB.51.1447
    Appears in Collections:[物理學系暨研究所] 期刊論文

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