Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals .4.

被引：21

作者：

Pisani, C

Birkenheuer, U

机构：

[1] Department of Inorganic, Physical and Materials Chemistry, University of Torino, 10125 Torino

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 96卷 / 2-3期

关键词：

D O I：

10.1016/0010-4655(96)00054-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This paper, the sixth in a series devoted to the presentation of the program EMBED, illustrates the generalization of the perturbed-cluster equations to the case of spin-polarized defects, and the incorporation of this additional facility in the EMBED program. Different possibilities are discussed as concerns the preparation of an initial guess for the selected spin-polarized configuration, and it is shown how the program can track a selected spin-orbital with an occupation number determined from the input throughout the SCF cycle. Preliminary data concerning the F-center in LiF and the Mg 1s core hole in an MgO monolayer are provided as examples.

引用

页码：152 / 166

页数：15

共 25 条

[1]

Agullo-Lopez F., 1988, POINT DEFECTS MAT

[2]

ALEXANDER H, 1989, NATO ADV SCI I B-PHY, V202, P51

[3] CHEMICAL-SHIFTS OF THE CORE-LEVEL BINDING-ENERGIES FOR THE ALKALINE-EARTH OXIDES [J].