A first principles study on the full-Heusler compound Mn2CuSb
A first principles study on the full-Heusler compound Mn2CuSb
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DOI：
10.1016/j.commatsci.2010.11.017
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发表时间：
2011
影响因子：
3.3
通讯作者：
Xiaoping Wei;Jian-Bo Deng;Shi-Bing Chu;Ge-Yong Mao;L. Hu;M. Yang;Xian-Ru Hu
中科院分区：
文献类型：
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作者：
Xiaoping Wei;Jian-Bo Deng;Shi-Bing Chu;Ge-Yong Mao;L. Hu;M. Yang;Xian-Ru Hu
基于第一性原理的电子结构计算被用于设计易在自旋电子学中找到应用的半金属铁磁体。研究了一种新型mn基Heusler合金Mn2CuSb的电子结构和磁性能，并考虑了两种可能的l21结构（CuHg2Ti型和AlCu2Mn型）。发现cuhg2ti型结构比alcu2mn型结构在能量上更有利，呈现半金属性质。计算表明，在较宽的平衡晶格常数范围内，它们的总自旋磁矩为−2.00μ b，总自旋磁矩主要归属于两个Mn原子。同时，Cu和Sb原子的小自旋磁矩是平行的，该化合物为铁磁体。总自旋矩主要来源于Mn偏矩的反平行构型。cuhg2ti型Mn2CuSb合金在费米能级上保持了100%的自旋极化态。我们的研究结果表明，Mn2CuSb可能是未来自旋电子应用的一种有前途的材料。
Electronic structure calculations from first-principles are employed to design half-metallic ferrimagnets susceptible of finding applications in spintronics. The electronic structure and magnetism properties of a new Mn-based Heusler alloy Mn2CuSb are studied and both possible L21structures (CuHg2Ti and AlCu2Mn types) are taken into account. It is found that the CuHg2Ti-type structure is energetically more favorable than the AlCu2Mn-type structure and presents half-metallic character. Calculations show that their total spin moment is −2.00μBfor a wide range of equilibrium lattice constants and the total spin magnetic moment is attributed mainly to the two Mn atoms. Simultaneously, the small spin magnetic moments of Cu and Sb atoms are parallel and the compound is ferrimagnets. The total spin moment mainly origins from the antiparallel configurations of the Mn partial moments. The CuHg2Ti-type Mn2CuSb alloy keeps a 100% of spin polarization of states at the Fermi level. Our findings suggest that Mn2CuSb may be a promising material for future spintronic applications.