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First-principles predictions on structural, elastic and half-metallic properties of Fe 2 LiAs Heusler compound
Journal of Magnetism and Magnetic Materials ( IF 2.7 ) Pub Date : 2018-07-01 , DOI: 10.1016/j.jmmm.2018.03.036 Daguo Jiang , Yuanxiu Ye , Qingdong Gou , Donglan Wu , Yufeng Wen
Journal of Magnetism and Magnetic Materials ( IF 2.7 ) Pub Date : 2018-07-01 , DOI: 10.1016/j.jmmm.2018.03.036 Daguo Jiang , Yuanxiu Ye , Qingdong Gou , Donglan Wu , Yufeng Wen
Abstract 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 4.0 μB within the relatively wide range of lattice constant. These results suggest that Fe2LiAs is a promising material for spintronic applications.
中文翻译:
Fe 2 LiAs Heusler 化合物结构、弹性和半金属性质的第一性原理预测
摘要 利用第一性原理计算研究了 Fe2LiAs Heusler 化合物的结构、弹性和半金属性质。Cu2MnAl 型和 Hg2CuTi 型结构都被考虑用于非磁性和铁磁性状态。发现两种结构的铁磁态比非磁态更稳定,铁磁 Hg2CuTi 型结构在能量上是最可取的。对于 Hg2CuTi 型铁磁 Fe2LiAs,研究了其弹性特性,并根据平均声速估算了德拜温度。发现该化合物在基态下机械稳定,表现出延展性和各向异性行为,德拜温度为 413.52 K。 根据计算的电子和磁性能,还发现该化合物是半金属铁磁体,在相对较宽的晶格常数范围内,总磁矩为 4.0 μB。这些结果表明 Fe2LiAs 是一种很有前途的自旋电子应用材料。
更新日期:2018-07-01
中文翻译:
Fe 2 LiAs Heusler 化合物结构、弹性和半金属性质的第一性原理预测
摘要 利用第一性原理计算研究了 Fe2LiAs Heusler 化合物的结构、弹性和半金属性质。Cu2MnAl 型和 Hg2CuTi 型结构都被考虑用于非磁性和铁磁性状态。发现两种结构的铁磁态比非磁态更稳定,铁磁 Hg2CuTi 型结构在能量上是最可取的。对于 Hg2CuTi 型铁磁 Fe2LiAs,研究了其弹性特性,并根据平均声速估算了德拜温度。发现该化合物在基态下机械稳定,表现出延展性和各向异性行为,德拜温度为 413.52 K。 根据计算的电子和磁性能,还发现该化合物是半金属铁磁体,在相对较宽的晶格常数范围内,总磁矩为 4.0 μB。这些结果表明 Fe2LiAs 是一种很有前途的自旋电子应用材料。