Electronic structure and magnetism in BaMn2As2 and BaMn2Sb2

被引：118

作者：

An, Jiming ^{[1
,2
]}

Sefat, A. S. ^{[1
]}

Singh, D. J. ^{[1
]}

Du, Mao-Hua ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[2] Wuhan Univ Technol, Wuhan 430070, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 07期

关键词：

antiferromagnetic materials; barium compounds; density functional theory; energy gap; ground states; magnetic moments; magnetic semiconductors; magnetic structure; manganese compounds; thermoelectric power; THCR2SI2; STRUCTURE; IRON; COBALT; STATE;

D O I：

10.1103/PhysRevB.79.075120

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the properties of ThCr2Si2 structure BaMn2As2 and BaMn2Sb2 using density functional calculations of the electronic and magnetic properties as well as experimental measurements on single crystal samples of BaMn2As2. These materials are local moment magnets with moderate band gap antiferromagnetic semiconducting ground states. The electronic structures show substantial Mn-pnictogen hybridization, which stabilizes an intermediate spin configuration for the nominally d(5) Mn. The results are discussed in the context of possible thermoelectric applications and the relationship with the corresponding iron/cobalt/nickel compounds Ba(Fe,Co,Ni)(2)As-2.

引用

页数：6

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