Electron localization function in full-potential representation for crystalline materials

被引：103

作者：

Ormeci, A ^{[1
]}

Rosner, H ^{[1
]}

Wagner, FR ^{[1
]}

Kohout, M ^{[1
]}

Grin, Y ^{[1
]}

机构：

[1] Max Planck Inst Chem Phys Stoffe, D-01187 Dresden, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 03期

关键词：

D O I：

10.1021/jp054727r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electron localization function (ELF) is implemented in the first-principles, all-electron, full-potential local orbital method. This full-potential implementation increases the accuracy with which the ELF can be computed for crystalline materials. Some representative results obtained are presented and compared with the results of other methods. Although for crystal structures with directed bonding only minor differences are found, in simple elemental metals, there are differences in the valence region, which give rise to different ELF topologies.

引用

页码：1100 / 1105

页数：6

共 29 条

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