NDLI: Using generalized gradient approximation method to study the electronic structure of ferromagnetic nitride Fe/sub 16/N/sub 2/

Content Provider	IEEE Xplore Digital Library
Author	Jingsong He Yumei Zhou Wuyan Lai Pan, C.Y.
Copyright Year	1965
Abstract	The electronic structure of Fe/sub 16/N/sub 2/ is calculated by using the linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). The recently proposed generalized gradient approximation (GGA) is used in this density functional calculation. In the GGA method, through considering the gradients of the density, the exchange-correlation effect is taken into account more sufficiently than in the standard local-spin-density approximation (LSDA). The total energy calculated with GGA is lower than that with LSDA. Magnetic moments at three different sites of Fe atom (FeI, FeII and FeIII) are 2.20, 2.55, and 2.70 /spl mu/B respectively. Large enhancements of magnetic moment are observed in FeII and FeIII, which are located farther from N than FeI. There is no significant difference in calculated magnetic moments and density of state between the two approaches (GGA and LSDA).
Sponsorship	IEEE Magnetics Society
Starting Page	3668
Ending Page	3670
Page Count	3
File Size	340785
File Format	PDF
ISSN	00189464
Volume Number	31
Issue Number	6
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	1995-11-01
Publisher Place	U.S.A.
Access Restriction	One Nation One Subscription (ONOS)
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Approximation methods Magnetic moments Iron Orbital calculations Magnetic films Physics Molecular beam epitaxial growth Atomic measurements Extraterrestrial measurements
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Electrical and Electronic Engineering

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