Electronic structure and bonding in skutterudite-type phosphides

被引:63
作者
Llunell, M
Alemany, P
Alvarez, S
Zhukov, VP
Vernes, A
机构
[1] UNIV BARCELONA,DEPT QUIM INORGAN,E-08028 BARCELONA,SPAIN
[2] MAX PLANCK INST FESTKORPERFORSCH,W-7000 STUTTGART 80,GERMANY
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 16期
关键词
D O I
10.1103/PhysRevB.53.10605
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structures of the skutterudite-type phosphides CoP3 and NiP3 have been investigated by means of first-principles linear muffin-tin orbital-atomic sphere approximation band-structure calculations. The presence of P-4 rings in the skutterudite structure is of great importance in determining the nature of the electronic bands around the Fermi level, composed mainly of pi-type molecular orbitals of these units. The metallic character found for NiP3 should be ascribed to the phosphorus framework rather than to the metal atoms.
引用
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页码:10605 / 10609
页数:5
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