Study of Electronic Structure and Magnetic,Properties of NdFe_(10)M_2 Compounds by LMTO Method

作     者：祁守仁 张岩 向荣 黄晓东 冯稷 

作者机构：Central China Normal Univ Wuhan China 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：1999年第17卷第1期

页      面：25-29页

核心收录：

学科分类：0709[理学-地质学] 0819[工学-矿业工程] 08[工学] 0708[理学-地球物理学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

主　　题：Rare earths LMTO method Intertitial atom Density of state 

摘      要：The electronic structure of NdFe 10 M 2(M=Ti, V, Cr, Mn, Mo, W) compounds were obtained by the linear muffin tin orbit(LMTO) method, and the micro magnetic properties were examined through the total density of state(TDOS) and the local density of state(DOS). The results suggest that there are two mechanisms which compete with each other and are responsible for variations in magnetic moments of NdFe 10 M 2 with intertitial N(or C) atoms, and the volume expansion leads to the enhancement of Fe Fe exchange interaction at 8i and 8f site, with the result that the magnetic moments at both sites increase. Meanwhile, the magnetic moments at 8j site decrease owing to the hybridization between 3d(Fe) and 2p(N or C) orbits.