Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa
Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa
复制标题
四元霍斯勒合金NiCoMnGa块体和表面(001)的电子结构和磁性能的理论研究
DOI：
10.1016/j.jmmm.2014.11.012
复制
发表时间：
2015-03-15
影响因子：
2.7
通讯作者：
Yao, Kai-Lun
中科院分区：
文献类型：
--
作者：
Al-zyadi, Jabbar M. Khalaf;Gao, G. Y.;Yao, Kai-Lun
本文研究了Heusler合金NiCoMnGa的体相和（001）面的电子结构、磁性和半金属度。我们的第一性原理计算表明，在广义梯度近似（GGA）的电子交换相关功能，四元Heusler合金NiCoMnGa是一个半金属铁磁体在平衡晶格常数为5.795埃的总自旋磁矩为5亩（B）每公式单位。计算出的原子总磁矩遵循斯莱特-鲍林规则。在相同的平衡晶格常数的半金属性确认散装NiCoMaGa，被破坏在MnGa和NiCo终止（001）表面和亚表面。基于磁性计算，在NiCo-和MaGa-终止表面的Co，Mn和Ga原子的磁矩相对于相应的体积值增加，而在NiCo-终止表面的Ni的原子磁矩减少。(C)© 2014 Elsevier B. V.版权所有
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