QUANTUM-MECHANICAL HARTREE-FOCK STUDY OF THE ELASTIC PROPERTIES OF LI2S AND NA2S

被引：87

作者：

LICHANOT, A ^{[1
]}

APRA, E ^{[1
]}

DOVESI, R ^{[1
]}

机构：

[1] UNIV TURIN,DEPT INORGAN PHYS & MAT CHEM,I-10125 TURIN,ITALY

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1993年 / 177卷 / 01期

关键词：

D O I：

10.1002/pssb.2221770111

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The binding energy and elastic constants of Li2S and Na2S are investigated at an ab initio all electron Hartree-Fock level. The comparison between calculated and experimental values leads to satisfactory agreement for Li2S and a substantial difference in the Na2S case. The comparative evolution of the elastic constants in the series of alkaline oxides and sulphides with the size of the cation seems to indicate that the discrepancy is mainly due to an overestimation of the experimental elastic constants of Na2S.

引用

页码：157 / 163

页数：7

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