第一性原理研究全Heusler合金FeMnCrAl的电子结构、磁性及半金属特性

First-Principle Study on Electronic Structure, Magnetism, and Half-Metallic Properties of Full-Heusler FeMnCrAl Alloy

摘要: 半金属材料因具有100%的自旋极化率，在自旋电子学领域具有广泛的应用价值。利用全势线性缀加平面波方法，结合广义梯度近似，研究了全Heusler合金FeMnCrAl的电子结构、磁性及半金属特性。按照原子的不同排列方式，我们采用了I，II，III等三种可能的晶格结构。计算结果表明：结构I-FeMnCrAl合金的能量最低，表现出顺磁性；结构II属于亚稳态，具有准半金属特性；结构III的能量最高，表现出传统的亚铁磁性。

Abstract: Half-metals have potential applications for spintronics because of the 100% spin polarization. We investigated the electronic structures, magnetism, and half-metallic properties of quaternary full-Heusler FeMnCrAl alloy by using the full-potential linearized augmented plan wave method within the generalized gradient approximation. We have considered three types of atomic orders (i.e., I-, II-, III-structures). The calculated results show that FeMnCrAl alloy with I-structure is most stable one and exhibits paramagnetic nature, the alloy with II-structure is meta-stable one and shows nearly half-metallic feature; the alloy with III-structure is most unstable and is a conven-tional ferrimagnet.