四元Heusler化合物的力学与半金属特性

Investigation of the Mechanical and Half-Metallic Properties of Quaternary Heusler Alloys

采用全势线性缀加平面波方法对一系列四元Heusler化合物进行了第一性原理计算。弹性常数的计算结果表明,共有28种化合物具备力学稳定性。对各种化合物的杨氏模量、剪切模量、泊松比以及剪切各向异性等参数进行计算和力学性质分析发现,所有满足力学稳定性的化合物均具有剪切各向异性。磁矩分析结果表明,有12种化合物符合Slater-Pauling准则。能带和态密度分析结果显示,这12种化合物均呈现出卓越的半金属特性。研究结果为四元Heusler化合物在材料科学和电子学领域的应用提供了重要的理论支持。

The first-principles calculations were performed on a series of quaternary Heusler compounds using the all-electron full-potential linearized augmented plane wave(FLAPW)method.The computed elastic constants revealed that 28 compounds exhibit mechanical stability.Calculations and mechanical property analysis of the Young's modulus,shear modulus,Poisson's ratio,and shear anisotropy for each compound showed that all mechanically stable compounds possess shear anisotropy.Magnetic moment analysis identified 12 compounds satisfying the Slater-Pauling rule.Further band structure and density of states analyses for these 12 compounds demonstrated excellent semimetallic characteristics.These findings provide crucial theoretical support for the application of quaternary Heusler compounds in the fields of materials science and electronics.