THE CALCULATION OF THE SELF-TRAPPING ENERGY IN CRYSTALS WITH MIXED-VALENCE BAND

被引：17

作者：

HEIFETS, EN ^{[1
]}

SHLUGER, AL ^{[1
]}

机构：

[1] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1992年 / 4卷 / 43期

关键词：

D O I：

10.1088/0953-8984/4/43/006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a method of calculation of the localization energy of the hole in the crystal in which the density of states in the valence band has comparable contributions from both cation and anion states. The method is applied to the study of hole self-trapping in AgCl. The quantum-chemical simulations of the different hole structures revealed that the V(K)-type form of hole self-trapping in AgCl is unstable. The calculated self-trapping energy for the hole on one silver site is equal to -0.1 eV.

引用

页码：8311 / 8320

页数：10

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