Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

被引：52

作者：

Wang, X. T. ^{[1
]}

Cui, Y. T. ^{[1
]}

Liu, X. F. ^{[2
]}

Liu, G. D. ^{[1
]}

机构：

[1] Chongqing Normal Univ, Sch Phys & Elect Engn, Chongqing 400044, Peoples R China

[2] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 394卷

关键词：

Half-metallicity; Electronic structure; Heusler alloys; GENERALIZED GRADIENT APPROXIMATION; HALF-METALLIC FERRIMAGNETISM; TERNARY INTERMETALLIC PHASES; CRYSTAL-STRUCTURE; BAND-GAP; COMPOUND; FERROMAGNETS;

D O I：

10.1016/j.jmmm.2015.06.035

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and magnetic properties of Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, and Sb) alloys with a Li2AgSb-type structure were investigated systematically using the first-principle calculations. Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, and Pb) alloys are predicted to be half-metallic ferromagnets at their equilibrium lattice constants. The Zr2Co-based alloys have M-t (the total magnetic moment per unit cell) and Z(t) (the valence concentration) values following Slater-Pauling rule of M-t=Z(t)-18. The effects of lattice constants on the electronic and the magnetic properties are discussed in detail. Moreover, all the alloys investigated in this paper have a negative formation energy, which implies that they are thermodynamically stable. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：50 / 59

页数：10

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