期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 378, 期 -, 页码 1-6出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2014.11.012
关键词
Quaternary-Heusler alloy; Half-metal; Electronic structures; First-principles
资金
- National Natural Science Foundation of China [11474113, 11004066, 11274130]
In this paper, we study the electronic structures, magnetic properties, and half-metallicity of the bulk and (001) surface of Heusler alloy NiCoMnGa. Our first-principles calculations exhibit that, within the generalized gradient approximation (GGA) of the electronic exchange-correlation functional, the quaternary Heusler alloy NiCoMnGa is a half-metallic ferromagnet at the equilibrium lattice constant of 5.795 angstrom with a total spin magnetic moment of 5 mu(B) per formula unit. The calculated total atomic magnetic moment follows the Slater-Pauling rule. At the same equilibrium lattice constant the half-metallicity confirmed in the bulk NiCoMaGa, is destroyed at both MnGa- and NiCo-terminated (001) surfaces and subsurfaces. Based on the magnetic property calculations, the magnetic moments of Co, Mn, and Ga atoms at the NiCo- and MaGa-terminated surfaces increase with respect to the corresponding bulk values while the atomic magnetic moment of Ni at the NiCo-terminated surface decreases. (C) 2014 Elsevier B.V. All rights reserved
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