Many-body effects on bandwidths in ionic, noble gas, and molecular solids

被引：76

作者：

Shirley, EL ^{[1
]}

机构：

[1] NIST, Opt Technol Div, Gaithersburg, MD 20899 USA

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.58.9579

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electron bandwidths in LiD, LiF, LiCl, solid C-60, MgO, KCl, Ar, and CaF2, evaluated in the local-density approximation (LDA) and Hedin's GW approximation, are noted. Bandwidths are underestimated by the LDA as compared to GW results or experiment. This is explained by exchange and correlation effects being strongest on atomic or molecular sites, which compresses bands, with the LDA overestimating such compression. It is reasonable for compression to occur because states at the band maxima have more nodes between atoms or molecules, so that they are more concentrated on such sites. [S0163-1829(98)03036-7].

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页码：9579 / 9583

页数：5

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