QUANTUM CHEMICAL SIMULATIONS OF HOLE SELF-TRAPPING IN CORUNDUM

被引：52

作者：

JACOBS, PWM ^{[1
]}

KOTOMIN, EA ^{[1
]}

STASHANS, A ^{[1
]}

STEFANOVICH, EV ^{[1
]}

TALE, I ^{[1
]}

机构：

[1] P STUCHKA STATE UNIV, RIGA, LATVIA, USSR

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1992年 / 4卷 / 37期

关键词：

D O I：

10.1088/0953-8984/4/37/001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Microscopic quantum chemical calculations and simulations based on atom-atom potentials have been undertaken for hole self-trapping in pure corundum (alpha-Al2O3) crystals. A comparison of different modes of ionic relaxation during hole trapping has shown that the inward Jahn-Teller 40% displacement of two O ions accompanied by the 20% outward displacement of the two nearest Al ions is energetically the most favourable. Eighty per cent of the hole density is concentrated on these two O ions, thus confirming that a small-radius two-site polaron model, similar to that for alkali halides (the V(K) centre), is applicable here. The calculated absorption energy of the STH (2.9 eV) is close to that observed experimentally.

引用

页码：7531 / 7544

页数：14