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题名: ELECTRONIC AND MAGNETIC-STRUCTURE OF THE TERNARY COMPOUND ND2FE17N
作者: GU ZQ;  LAI WY;  ZHONG XF;  CHING WY
发表日期: 1992
摘要: The electronic and the magnetic structure of the Nd2Fe17N1 phase in the family of Nd-Fe-N ternary compounds have been calculated using the first-principles, spin-polarized orthogonalized linear-combination-of-atomic-orbitals method. Results are presented in the form of site-decomposed and spin-projected partial density of states. The occupation sites of the three N atoms are determined by an average radial distribution of all possible N site configurations. Both cases of N occupying the 3b and the 18g sites are studied. The results indicate that the 6c Fe sites have the maximum and the 18h Fe sites have the minimum local moments. This is in good agreement with experiment. It is concluded that the influence on the local moment due to lattice expansion is less important compared to that due to interatomic interaction between the N atom and its neighbors. The results also show the important role of N atoms in raising the Curie temperature of this compound.
KOS主题词: Alloys;  Atomic orbitals
刊名: PHYSICAL REVIEW B
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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GU ZQ; LAI WY; ZHONG XF; CHING WY.ELECTRONIC AND MAGNETIC-STRUCTURE OF THE TERNARY COMPOUND ND2FE17N,PHYSICAL REVIEW B,1992,46(21):13874-13880
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