Fe_(1-x)Co_x合金电子结构和磁性的理论研究  

Theoretical Study of Electronic Structure and Magnetism of Fe_(1-x)Co_x Alloys

作　　者：杨勇[1] 敬超[1] 杨聚刚[1] 曹世勋[1] 张金仓[1] 

机构地区：[1]上海大学理学院,上海200444

出　　处：《上海大学学报（自然科学版）》2005年第3期287-292,共6页Journal of Shanghai University:Natural Science Edition

基　　金：国家科学自然基金资助项目(10274049;50234020);上海市教委发展基金资助项目(2000A15);上海市科委纳米科技计划资助项目(0352nm036);上海市教育重点学科建设资助项目

摘　　要：Fe_(1-x)Co_x合金的磁性强烈依赖于合金的结构以及合金中Fe、Co的含量.该文从第一性原理出发,应用线性缀加平面波(LAPW)的方法,计算了Co含量分别在x=0.00,0.25,0.50,0.75,1.00时合金的电子结构和磁性.随着x值的增大,合金中原子总的平均磁矩和Fe原子的平均磁矩都呈现出先增加后减小的趋势,而Co原子磁矩在不同成分下基本保持不变.计算结果和试验结果较好地解释了Fe_(1-x)Co_x合金的磁学性质.Magnetism of Fe_(1-x)Co_x alloys strongly depends on their structures and Fe and Co contents in the alloys. In this paper an ab initio linearized augmented plane wave (LAPW) method is used to provide the electronic and magnetic structure of Fe_~1-x Co_x alloys with x=0.00, 0.25, 0.50, 0.75, and 1.00 respectively. With the increasing Co content, the average magnetic moments of all atoms and that of the Fe atoms in the alloys show a tendency of increasing firstly and then decreasing. On the other hand, the magnetic moments of Co atoms are almost unchanged with the different contents of Fe and Co atoms. A good agreement is achieved between the calculated and experimental results, which well explains the magnetism of Fe_(1-x)Co_x alloys.

关 键 词：Fe1-xCox合金 线性缀加平面波(LAPW) 电子结构 磁性 

分 类 号：O482.51[理学—固体物理]