CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3

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	CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3
	GU, ZQ ; LAI, WY
刊名	JOURNAL OF APPLIED PHYSICS
	1992
卷号	71 期号:8 页码:3911
ISSN号	0021-8979
通讯作者	GU, ZQ: CHINESE ACAD SCI,INST SEMICOND,BEIJING 100083,PEOPLES R CHINA.
中文摘要	The electronic and magnetic structures of Nd2Fe17 and Nd2Fe17N3 have been calculated using the first-principle, spin-polarized orthogonalized linear combination of atomic orbitals method. Comparative studies of the two materials reveal important effects of the nitrogen atoms (at 9e site) on the electronic and magnetic structures. Results are presented for the total density of states, site-projected partial density of states and the spin magnetic moments on four nonequivalent Fe sites. The highest magnetic moments are found to be located on the 6c site for Nd2Fe17 and on the 9d site for Nd2Fe17N3, in agreement with the neutron and Mossbauer experiments. The variation trends of the magnetic moments on different Fe sites are discussed in terms of the separation between Fe and N atoms. Compared with Nd2Fe17, an increase in the exchange splitting of the Fe d band is found in Nd2Fe17N3, which accounts for its higher Curie temperature as observed in experiments. The calculated results show that the nitrogen atoms are charge acceptors in these compounds.
收录类别	SCI
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34431]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	GU, ZQ,LAI, WY. CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3[J]. JOURNAL OF APPLIED PHYSICS,1992,71(8):3911.
APA	GU, ZQ,&LAI, WY.(1992).CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3.JOURNAL OF APPLIED PHYSICS,71(8),3911.
MLA	GU, ZQ,et al."CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3".JOURNAL OF APPLIED PHYSICS 71.8(1992):3911.