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	First-principles calculations of the magnetic properties of Fe/sub 16/N/sub 2/
	Li Dan ; Gu You-song ; Pan Feng
	2010-05-10 ; 2010-05-10
关键词	Experimental/ ab initio calculations band structure ferromagnetic materials iron compounds magnetic moments/ first-principles calculations ab initio calculations giant atomic magnetic moments atom resolved band population analysis outer shell electrons 4s electron population 4p electron population cell volume Fe/sub 16/N/sub 2// A7530C Magnetic moments and susceptibility in magnetically ordered materials A7550D Ferromagnetism of nonmetals A7125T Electronic structure of crystalline semiconductor compounds and insulators/ Fe16N2/bin Fe16/bin Fe/bin N2/bin N/bin
中文摘要	Ab initio calculations were performed on Fe/sub 16/N/sub 2 / systems to investigate the electronic structures and magnetic properties. Our calculated results show that only Fe/sup III/, Fe atoms not directly connected to N atoms, shows giant magnetic moments of about 2.84 mu /sub B/. Fe/sup I/ and Fe/sup II/ atoms directly connected to N atoms, show only normal magnetic moments. Atom resolved band population analysis on Fe/sup I/ and Fe/sup II/ shows that N atoms of the rich s and p electrons affect mainly the 4s and 4p outer shell electrons, and left the 3d band nearly unchanged. For the Fe/sup III/ atoms, the 4s and 4p electron population increase while the 3d electron population decreases, and leads to giant atomic magnetic moments. Study on the band population and cell volume shows that as the cell volume increases, the 4s band population decreases while the 4p band population increases at a much fast rate and 3d band population decreases. Therefore, the magnetic moment increases.
语种	中文 ; 中文
出版者	Editorial Board of J. Synthetic Crystals ; China
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/20374]
专题	清华大学
推荐引用方式 GB/T 7714	Li Dan,Gu You-song,Pan Feng. First-principles calculations of the magnetic properties of Fe/sub 16/N/sub 2/[J],2010, 2010.
APA	Li Dan,Gu You-song,&Pan Feng.(2010).First-principles calculations of the magnetic properties of Fe/sub 16/N/sub 2/..
MLA	Li Dan,et al."First-principles calculations of the magnetic properties of Fe/sub 16/N/sub 2/".(2010).

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