Electronic structure of heazlewoodite Ni3S2

被引：23
|
作者：
Lu, ZW [1 ]
Klein, BM [1 ]
Singh, DJ [1 ]
机构：
[1] USN, RES LAB, COMPLEX SYST THEORY BRANCH, WASHINGTON, DC 20375 USA
来源：
PHYSICAL REVIEW B | 1996年 / 54卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.54.13542
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure of heazlewoodite Ni3S2 has been studied within the local-density approximation, using an extended general-potential linearized augmented-plane-wave method. The calculation indicates that unlike many other transition-metal sulfides and oxides, Ni3S2 is a rather conventional metal with marginal electron-electron correlation effect. The electron-phonon enhancement factor similar to 0.5 is estimated from the calculated band-structure density of states at the Fermi level and the experimental electronic specific-heat coefficient. Examining the charge distribution reveals metallic as well as fairly strong covalent bonding in Ni3S2.
引用
收藏
页码：13542 / 13545
页数：4
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