Structural and electronic properties of LiMnO2 doped with transition metals: A first-principles study

Abstract

Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.