Accurate and transferable extended Huckel-type tight-binding parameters

被引：162

作者：

Cerdá, J ^{[1
]}

Soria, F ^{[1
]}

机构：

[1] CSIC, Inst Ciencia Mat, Madrid 28049, Spain

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.61.7965

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show how the simple extended Huckel. theory can be easily parametrized in order to yield accurate band structures for bulk materials, while the resulting optimized atomic orbital basis sets present good transferability properties. The number of parameters involved is exceedingly small, typically ten or eleven per structural phase. We apply the method to almost fifty elemental and compound bulk phases.

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页码：7965 / 7971

页数：7

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