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Layered transition-metal oxides,LiMnxCoyNi1-x-yO2,have been considered as potential cathode materials for lithium batteries with high energy density.The crystal structures,reversible potentials and activity energies of LiMnxCoyNi1-x-yO2 are studied by means of first-principle within generalized gradient approximation (GGA) and projector-augmented-wave (PAW) method.