Investigation of the site preference in Mn2RuSn using KKR-CPA-LDA calculation

被引：20

作者：

Yang, Ling ^{[1
]}

Liu, Bohua ^{[1
]}

Luo, Hongzhi ^{[1
,2
]}

Meng, Fanbin ^{[1
]}

Liu, Heyan ^{[1
]}

Liu, Enke ^{[2
]}

Wang, Wenhong ^{[2
]}

Wu, Guangheng ^{[2
]}

机构：

[1] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 382卷

基金：

中国国家自然科学基金;

关键词：

Heusler alloy; Site preference; KKR-CPA; Electronic structure; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; HYPERFINE;

D O I：

10.1016/j.jmmm.2015.01.081

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigated the site preference and atomic disorder between the A and C sites in Heusler alloy Mn2RuSn by using the KKR-CPA-LDA method. It is found that, at ground state 0 K, the Hg2CuTi-type (XA) structure is energetically favored, in which one Mn and one Ru occupy the A and C sites, respectively. The ground state energy of Mn2RuSn increases with increasing degree of Mn (A)-Ru (C) atomic disorder. The equilibrium lattice constants also show a similar tendency. The Mn (A)-Ru (C) disorder lower the total spin moment effectively, which is 1.87 mu(B) in the XA structure and only 0.98 mu(B), in the L2(1)B structure. In Mn2RuSn with different degree of Mn (A)-Ru (C) atomic disorder, the total moments are always determined by the antiparallel aligned Mn (A, C) and Mn (B) spin moments. The saturated moment of Mn2RuSn at 5 K is 1.68 mu(B), which corresponds to similar to 11% antisite Mn entering the C site. This Mn (A)-Ru (C) disorder in samples can be related to the contributions from entropy of mixing at elevated temperatures, especially when this sample is quenched from high temperatures. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：247 / 251

页数：5

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