NDLI: Electronic Structure and Magnetic Properties of Spinel <formula formulatype=inline><tex Notation=TeX>${hbox {LiCr}}_{2}{hbox {O}}_{4}$</tex></formula>: A <formula formulatype=inline> <tex Notation=TeX>${hbox {GGA}}+$</tex></formula> U Study

Content Provider	IEEE Xplore Digital Library
Author	Min Feng Xue-wei Cao Yang, A. Xu Zuo Vittoria, C. Harris, V.G.
Copyright Year	1965
Abstract	We performed the structure optimization followed by the calculation of electronic structure and magnetic properties on LiCr₂O₄. The structure optimization was based on generalized gradient approximation (GGA) exchange correlation and projected augmented wave (PAW) method. The calculation of electronic structure was based on full potential linear augmented plane wave (FPLAPW) method and GGA+U exchange correlation. We studied the impact of U (the onsite Coulomb repulsion) on electronic structure. The calculated density of states (DOS) shows that half-metallicity of LiCr₂O₄ is robust and insensitive to U. For comparison purpose, we also performed calculations on LiMn₂O₄ and CuCr₂S₄ in the same approach. The results indicate that these two compounds behave differently in electronic structure from LiCr₂O₄, and particularly, half-metallicity can hardly exist in CuCr₂S₄.
Sponsorship	IEEE Magnetics Society
Starting Page	3985
Ending Page	3988
Page Count	4
File Size	402646
File Format	PDF
ISSN	00189464
Volume Number	45
Issue Number	10
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2009-10-01
Publisher Place	U.S.A.
Access Restriction	One Nation One Subscription (ONOS)
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Magnetic properties USA Councils Magnetic materials Density functional theory Lattices Physics Educational institutions Microwave magnetics Microwave integrated circuits Optimization methods spinel Generalized gradient approximation (GGA) $+$ U half-metallicity ${\hbox {LiCr}}_{2}{\hbox {O}}_{4}$
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Electrical and Electronic Engineering

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