Carrier and Transition Metals (M = Nb, Cr and Fe) Doping Effects on Structure and Electronic Structure in Spinel Li_4Ti_5O_(12) Compounds

摘要

Spinel Li_4Ti_5O_(12) (LTO) is one of the most promising candidate anode material for Li-ion battery (LIB) known, as zero strain material, it has poor intrinsic electronic properties. In order to enhance it, we have investigated effect of doping on electronic conductivity of spinel LTO phase structure. We consider the carrier and transition metal doping effect on structure and electronic structure of spinel LTO. It is shown that the doping can improve the electronic conduction of spinel LTO. Our calculations were based on the projector augmented wave (PAW) method with the generalized gradient approximation (GGA+U+J_0) including the Hubbard U parameter for exchange correlation functional within the framework of density functional theory (DFT).