ABINITIO HARTREE-FOCK TREATMENT OF IONIC AND SEMIIONIC COMPOUNDS - STATE-OF-THE-ART

被引：122

作者：

DOVESI, R ^{[1
]}

ROETTI, C ^{[1
]}

FREYRIAFAVA, C ^{[1
]}

APRA, E ^{[1
]}

SAUNDERS, VR ^{[1
]}

HARRISON, NM ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 1992年 / 341卷 / 1661期

关键词：

D O I：

10.1098/rsta.1992.0094

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The periodic ab initio Hartree, Fock approach is applied to the Li, Na, K, Be, Mg, Ca and Mn oxides, and to Al2O3 (corundum) and SiO2 (alpha-quartz). A local basis set ('atomic orbitals') is used. The equilibrium geometry, the formation energy and the bulk modulus are calculated, with reasonable agreement with experiment. The influence of the environment on the oxygen ions is discussed through the Mulliken population and band structure data.

引用

页码：203 / 210

页数：8

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