四元Heusler合金CrFeMnAl的结构和磁性

Structure and magnetism of quaternary Heusler alloy CrFeMnAl

研究了四元Heusler合金CrFeMnAl的结构和磁性。基于密度泛函理论(DEF)的第一性原理方法,借助于Materials Studio 6.0软件,对其晶体结构进行了优化。得到的最优晶格常数为5.86(0),总磁矩为0。进行了能带结构和态密度的分析,得到如下结论:四元Heusler合金CrFeMnAl自旋向上方向费米能级附近态密度为0;自旋向下费米能级处态密度不为0,磁性主要是Cr原子3d电子分别与Fe原子3d和Mn原子的3d劈裂杂化所致,CrFeMnAl是一个半金属惠斯勒合金。

In order to study the structure and magnetism of quaternary Heusler alloy CrFeMnAl,the crystal structure was optimized by means of Materials Studio 6.0 based on the first-principles method of density functional theory(DEF).The optimal lattice constant is 5.860147and the total magnetic moment is zero.The energy band structure and state density were analyzed,and the conclusions are as follows:the state density near the Fermi energy level in the direction of the spin upward of the four-element Heusler alloy CrFeMnAl is 0 eV.The state density at the spin-down Fermi energy level is-10.3 eV.The magnetism is mainly caused by the 3d splitting and hybridization of Cr atom 3d electrons with Fe atom 3d and Mn atom respectively.CrFeMnAl is a semi-metallic whistler alloy.