Crystal structure, electronic structure, and thermoelectric properties of AuTlSb: A new pyrite superstructure

被引：7

作者：

McGuire, Michael A.

Reynolds, Thomas K.

DiSalvo, Francis J. ^{[1
]}

机构：

[1] Cornell Univ, Dept Chem & Biol Chem, Baker Lab, Ithaca, NY 14853 USA

[2] Cornell Univ, Dept Phys, Ithaca, NY 14853 USA

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2006年 / 425卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

intermetallics; crystal structure; electronic band structure; electronic transport;

D O I：

10.1016/j.jallcom.2006.01.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ternary compound AuTlSb adopts a new structure type in the orthorhombic space group Pna2(1) with lattice constants a=6.5507(8)angstrom, b=14.2871(18)angstrom, c=6.5254(9)angstrom. The structure contains Au atoms octahedrally coordinated to Sb-Sb and Tl-Tl dimers, and can be viewed as an ordered superstructure of AuSb2 (pyrite). In addition to the synthesis and crystal structure of AuTlSb, we report extended Huckel band structure calculations and bonding analysis, as well as electrical resistivity and thermopower measurements between 80 K and 300 K. For comparison, we include the results from extended Huckel calculations on the parent structure AuSb2. The band structure calculations predict AuTlSb to be metallic, which is in agreement with the transport properties measurements. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：81 / 87

页数：7

共 26 条

[1] THE CRYSTAL STRUCTURE OF CDSB AND ZNSB [J].