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    题名: Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals
    作者: Takada, Akira;Catlow, C. R. A.;Lin, J. S.;Price, G.D.;Lee, Ming-hsein;Milman, V.;Payne, M.C.
    贡献者: 淡江大學物理學系
    关键词: Molecular-Dynamics;Brillouin-Zone;Special Points
    日期: 1995-01
    上传时间: 2013-07-09 15:07:11 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: 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.
    關聯: Physical Review B (Condensed Matter) 51(3), pp.1447-1455
    DOI: 10.1103/PhysRevB.51.1447
    显示于类别:[物理學系暨研究所] 期刊論文


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