EXTENDED HUCKEL MOLECULAR-ORBITAL CALCULATION OF DEFECTS IN LIH CLUSTER CRYSTALS

被引：2

作者：

IKEYA, M ^{[1
]}

SCHWAN, LO ^{[1
]}

机构：

[1] UNIV STUTTGART,INST PHYS 2,D-7000 STUTTGART 80,FED REP GER

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1979年 / 91卷 / 02期

关键词：

D O I：

10.1002/pssb.2220910208

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An LCAO‐matrix method (extended Hückel MO) is applied for the calculation of the intrinsic and defect properties of LiH crystals. The ionic clusters of Li+ and H− involving 8, 27, and 64 ions are considered as well as the atomic clusters of Li0 and H0. Defect properties of negative and positive ion vacancies, interstitials H− (H i−) and H0(H i0), and substitutional H0 at the anion and cation sites (H sa0 and H sc0) are discussed from the result of the calculation taking the experimental results into account. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA

引用

页码：433 / 441

页数：9

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