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. Pressure-induced 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.

https://www.degruyter.com/document/doi/10.1515/zna-2015-0216/html?lang=en