Electronic structure of light metal hydrides

被引：16

作者：

Khowash, PK ^{[1
]}

Rao, BK ^{[1
]}

McMullen, T ^{[1
]}

Jena, P ^{[1
]}

机构：

[1] AT&T BELL LABS,MIDDLETOWN,NJ 07748

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.55.1454

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The equilibrium lattice constant, cohesive energy, and electron density of states of light metal hydrides (LiBeH3, LiMgH3, LiCaH3, NaMgH3, and LiBH3) are calculated using the linear combination of muffin-tin orbitals method on a perovskite lattice structure. Large gaps in the density of states appear at the Fermi energy of LiBeH3, LiMgH3, LiCaH3, and NaMgH3 indicating that these classes of hydrides are insulators. LiBH3, on the other hand, is metallic and could have interesting electronic properties.

引用

页码：1454 / 1458

页数：5

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