Local density calculation of structural and electronic properties for Ca10(PO4)6F2
Local density calculation of structural and electronic properties for Ca10(PO4)6F2
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DOI：
10.1016/s0927-0256(97)00137-7
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发表时间：
1998-02-01
影响因子：
3.3
通讯作者：
Defranceschi, M
中科院分区：
文献类型：
--
作者：
Louis-Achille, V;De Windt, L;Defranceschi, M
采用局域密度泛函赝势方法计算了最简单的磷灰石之一氟磷灰石Ca-10（PO_4）（6）F-2的晶格性质和电子结构。晶格参数的计算值与实验值吻合较好。价电荷密度和Mulliken人口进行分析，以了解不同原子之间的键的性质。版权所有（C）1998 Elsevier Science B. V.
The local-density-functional pseudopotential approach is applied to the calculation of the lattice properties and electronic structure of the fluoroapatite Ca-10(PO4)(6)F-2 which is one of the simplest apatites. The calculated lattice parameters agree well with the experiment. Valence charge density and Mulliken population are analysed to understand the nature of the bond between the different atoms. Copyright (C) 1998 Elsevier Science B.V.