SELF-CONSISTENT CALCULATIONS OF TOTAL ENERGIES AND CHARGE-DENSITIES OF SOLIDS WITHOUT SOLVING THE BAND-STRUCTURE PROBLEM

被引：14

作者：

CORTONA, P ^{[1
]}

MONTELEONE, AV ^{[1
]}

机构：

[1] UNIV GENOA, DIPARTIMENTO FIS, I-16146 GENOA, ITALY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 52卷 / 04期

关键词：

D O I：

10.1002/qua.560520424

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：

We have used a recently proposed method allowing a direct calculation of the total energy and of the charge density of a crystal to determine the equilibrium lattice parameter, the cohesive energy, and the bulk modulus of MgO and CaO. The results that we have obtained are compared with those of a variety of band-structure calculations as well as with the experimental data. (C) 1994 John Wiley & Sons, Inc.

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页码：987 / 992

页数：6

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