期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 394, 期 -, 页码 50-59出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2015.06.035
关键词
Half-metallicity; Electronic structure; Heusler alloys
资金
- Basic and Frontier Research Project of Chongqing City [cstc2013jjB50001]
- Chongqing City Funds for Distinguished Young Scientists [cstc2014jcyjjq50003]
- project of Chongqing Normal University [13XLB030]
- Hebei Province Program for Top Young Talents
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.
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