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

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6 Author(s)
Min Feng ; Sch. of Phys., Nankai Univ., Tianjin, China ; Xue-wei Cao ; Yang, Aria ; Zuo, Xu
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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.

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Magnetics, IEEE Transactions on  (Volume:45 ,  Issue: 10 )