AN AB-INITIO HARTREE-FOCK STUDY OF ELECTRONIC AND STRUCTURAL-PROPERTIES OF MGH2

被引：22

作者：

BARAILLE, I ^{[1
]}

POUCHAN, C ^{[1
]}

CAUSA, M ^{[1
]}

PISANI, C ^{[1
]}

机构：

[1] UNIV TURIN, DIPARTIMENTO CHIM INORGAN CHIM FIS & CHIM MAT, I-10125 TURIN, ITALY

来源：

CHEMICAL PHYSICS | 1994年 / 179卷 / 01期

关键词：

D O I：

10.1016/0301-0104(93)E0328-S

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and structural properties of MgH2. The calculated quantities are the equilibrium lattice parameters, the cohesive energy, the elastic constants, the energy-band structure, the density of states, the electronic charge distribution and the Compton profiles. For the two former properties correlation effects are taken into account and improve the agreement with the experimental data.The strongly but not fully ionic character of MgH2 is confirmed by the present study.

引用

页码：39 / 46

页数：8

共 31 条

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