Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles

(LNO). However, the B/G ratio and Poisson's ratio of LNCO are greater than that of the pure LCO and LNO, which means that Ni/Co mixing can improve the ductility of pure LCO and LNO. In addition, Cauchy pressure and anisotropy are also discussed, and as cathode materials, LNCO still exhibits good electrical conductivity. Our results provide a feasible way to realize mechanical property modulation by Ni-Co-based layered transition metal oxides LCO. Furthermore, our study is also helpful to reveal the formation mechanism of intra-lattice microcracks in electrode materials.