ELECTRONIC-STRUCTURE OF SCH2

被引：21

作者：

PETERMAN, DJ ^{[1
]}

HARMON, BN ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT PHYS,AMES,IA 50011

来源：

PHYSICAL REVIEW B | 1979年 / 20卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.20.5313

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The self-consistent band structure of ScH2 has been calculated using an improved potential. The results are compared with experiment and with our previous calculation, which used the standard muffin-tin approximation. The new calculation is in much better agreement with thermomodulation and photoemission data and demonstrates the size and character of changes caused by corrections to the standard muffin-tin approximation. Charge-density distributions are also shown which graphically indicate the charge transfer toward the hydrogen position. © 1979 The American Physical Society.

引用

页码：5313 / 5317

页数：5

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