First-principles predictions on structural, elastic and half-metallic properties of Fe2LiAs Heusler compound
First-principles predictions on structural, elastic and half-metallic properties of Fe2LiAs Heusler compound
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Fe2LiAs Heusler 化合物结构、弹性和半金属性质的第一性原理预测
DOI：
10.1016/j.jmmm.2018.03.036
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发表时间：
2018
影响因子：
2.7
通讯作者：
Wen Yufeng
中科院分区：
文献类型：
--
作者：
Jiang Daguo;Ye Yuanxiu;Gou Qingdong;Wu Donglan;Wen Yufeng
用第一性原理计算方法研究了Fe_2LiAs Heusler化合物的结构、弹性和半金属性质。Cu2MnAl型和Hg2CuTi型结构已被认为是两个超导和铁磁状态。结果表明，两种结构的铁磁态都比非铁磁态稳定，且Hg2CuTi型结构的铁磁态在能量上最稳定.对于Hg_2CuTi型铁磁Fe_2LiAs，研究了其弹性性质，并从平均声速估算了德拜温度。结果表明，该化合物在基态具有力学稳定性，具有韧性和各向异性，德拜温度为413.52 K。从计算的电子和磁性也发现，该化合物是一个半金属铁磁体，在相对较宽的晶格常数范围内的总磁矩为4.0μ B。这些结果表明，Fe_2LiAs是一种很有前途的自旋电子学应用材料。
The structural, elastic and half-metallic properties of Fe2LiAs Heusler compound have been investigated by using first-principles calculations. Both Cu2MnAl-type and Hg2CuTi-type structures have been considered for both nonmagnetic and ferromagnetic states. It is found that the ferromagnetic state is more stable than the nonmagnetic one for both structures, and the ferromagnetic Hg2CuTi-type structure is the most energetically preferable. For the Hg2CuTi-type ferromagnetic Fe2LiAs, the elastic properties have been studied and the Debye temperature has been estimated from the average sound velocity. It is found that the compound is mechanically stable at ground state, exhibits ductile and anisotropic behaviors, and has a Debye temperature of 413.52 K. From the calculated electronic and magnetic properties, the compound is also found to be a half-metallic ferromagnet with a total magnetic moment of 4.0μBwithin the relatively wide range of lattice constant. These results suggest that Fe2LiAs is a promising material for spintronic applications.