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LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promisingcandidate for the cathode material of next-generation lithium-ion batterieswith high energy density. We investigate the structural transition inLixNi0.5Mn1.5O4 (0 <= x <= 1) through first-principles calculations using theprojector augmented wave method with the generalized gradient approximation. Wecalculate all the unique Li-site occupation configurations in a unit cell toobtain the total energies and the most stable structures for variouscompositions. Thermodynamic analysis shows that Li0.5Ni0.5Mn1.5O4 with x = 0.5is the only stable phase for 0 < x < 1. The decomposition energy is lower than0.1 eV for 0 < x < 0.5, but is distinctly higher for 0.5 < x < 1. Thedecomposition energy reaches 0.39 eV at x = 0.75. The ratios of the structuresat room temperature are calculated from Boltzmann factors by using the energydifferences between structures. The crystal structure of the unit cell changesgradually from x = 0 to 0.5, but changes markedly from x = 0.5 to 1. Thisfirst-principles study provides a general evaluation of the variation in thecrystal structure with the composition of the bulk material, which affects thecyclability of the electrode.

Thermodynamic Analysis Using First-Principles Calculations of Phases and Structures of LixNi0.5Mn1.5O4(0 <= x <= 1)