Electronic Structure and Magnetic Properties of Spinel ${\hbox {LiCr}}_{2}{\hbox {O}}_{4}$: A ${\hbox {GGA}}+$ U Study

Min Feng Min Feng,Xue-Wei Cao Xue-Wei Cao,V.G Harris,A Yang,Xu Zuo Xu Zuo,C Vittoria

doi:10.1109/tmag.2009.2022330

Abstract

We performed the structure optimization followed by the calculation of electronic structure and magnetic properties on LiCr 2 O 4 . 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 LiCr 2 O 4 is robust and insensitive to U. For comparison purpose, we also performed calculations on LiMn 2 O 4 and CuCr 2 S 4 in the same approach. The results indicate that these two compounds behave differently in electronic structure from LiCr 2 O 4 , and particularly, half-metallicity can hardly exist in CuCr 2 S 4 .

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