DETERMINATION OF CANDIDATE STRUCTURES FOR SIMPLE IONIC COMPOUNDS THROUGH CELL OPTIMIZATION

被引：86

作者：

SCHON, JC ^{[1
]}

JANSEN, M ^{[1
]}

机构：

[1] UNIV BONN,INST ANORGAN CHEM,D-53121 BONN,GERMANY

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1995年 / 4卷 / 01期

关键词：

D O I：

10.1016/0927-0256(95)00016-J

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show at the example of several simple ionic compounds (NaCl, CsCl, LiF, NaF, KF, RbF, CsF, CaO, MgO, K2O, Li2O, MgF2, CaF2, Al2O) that the global minimisation of the energy through variation of both the basis vectors of the simulation cell and the relative positions of the atoms within the cell leads to structures that are good candidates for the actual structure of the material. During this optimisation, no restrictions were imposed on size, shape, or symmetry of the simulation cell. We investigate in detail the influence of the parameters in the effective interaction potential on the distribution of the structures.

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页码：43 / 58

页数：16

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