Electronic structures and theoretical voltage of LiNi_0.5Mn_1.5O₄ by first principles calculations

Abstract

Ionic configurations and total energies of ordered-spinel LiNi_0.5Mn_1.5O₄ were systematically computed by first principles calculation. Our calculations reveal that a ferrimagnetic P4₃32 structure is the most stable state. Electronic structures of the P4₃32 phase were investigated. The redox reaction ofLiNi_0.5Mn_1.5O₄ is attributed to changes in valence states of Ni ions. Valence states of Mn ions make less contribution. We evaluated theoretical voltages of hypothetical spinel compound such as LiNi_0.5Ti_1.5O₄. Our calculations reveal that they also have theoretical voltages of about 5V.