First principles study of electronic structure, magnetic, and mechanical properties of transition metal monoxides TMO(TM=Co and Ni)

Abstract

The ground-state properties, electronic structure, magnetic and mechanical properties of cobalt oxide (CoO) and nickel oxide (NiO) are investigated using generalised gradient approximation parameterised by Perdew-Burke-Ernzerhof (GGA-PBE) and GGA-PBE + U formalisms. These oxides are found to be stable in the antiferromagnetic (AFM) state at normal pressure. The computed lattice parameters are in agreement with the experimental and other theoretical works. Pressureinduced magnetic transition from AFM to ferromagnetic (FM) state is predicted in NiO at a pressure of 84 GPa. Both these compounds are found to be mechanically stable in the AFM state at normal pressure.