Calculated thermoelectric properties of La-filled skutterudites

被引：276

作者：

Singh, DJ ^{[1
]}

Mazin, II ^{[1
]}

机构：

[1] GEORGE MASON UNIV, CSI, FAIRFAX, VA 22030 USA

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.56.R1650

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local-density approximation. The electronic structure is in turn used to determine transport related quantities. Virtual-crystal calculations for La(Fe,Co)(4)Sb-12 show that the system obeys near rigid band behavior with varying Co concentration, and has a substantial band gap at a position corresponding to the composition LaFe3CoSb12. The valence-band maximum occurs at the Gamma point and is due to a singly degenerate dispersive band, which by itself would not be favorable for high thermopower. However, very flat transition-metal-derived bands occur in close proximity and become active as the doping level is increased, giving a nontrivial dependence of the properties on carrier concentration and explaining the favorable thermoelectric properties.

引用

页码：R1650 / R1653

页数：4

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