Quantum-chemical simulations of free and bound hole polarons in corundum crystal

被引：12
作者：
Zhukovskii, YF
Kotomin, EA
Nieminen, RM
Stashans, A
机构：
[1] HELSINKI UNIV TECHNOL, PHYS LAB, FIN-02150 ESPOO, FINLAND
[2] UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
来源：
COMPUTATIONAL MATERIALS SCIENCE | 1997年 / 7卷 / 03期
关键词：
D O I：
10.1016/S0927-0256(96)00090-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals, Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
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页码：285 / 294
页数：10
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