AN ABINITIO HARTREE-FOCK STUDY OF SILVER-CHLORIDE

被引：53

作者：

APRA, E ^{[1
]}

STEFANOVICH, E ^{[1
]}

DOVESI, R ^{[1
]}

ROETTI, C ^{[1
]}

机构：

[1] LATVIA UNIV, DEPT CONDENSED MATTER CHEM PHYS, RIGA 226098, LATVIA, USSR

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(91)90187-E

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：

The electronic structure of crystalline silver chloride has been studied with the ab initio Hartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and for evaluating the bulk modulus. A posteriori correlation corrections to the HF energy curve based on density functional schemes bring the calculated binding energy, equilibrium lattice parameter and bulk modulus into reasonable agreement with the experimental data, the percentage errors being around +5%, +1% and +22% for the three properties, respectively. The electronic structure is investigated with the aid of density of states, band structure and charge-density maps. The strongly but not fully ionic character of AgCl and the importance of correlation effects are confirmed by the present study.

引用

页码：329 / 335

页数：7

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