Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation

Abstract

The mechanical and electronic properties of NiCo2O4 crystal under high pressure are explored based on the density functional theory method. The pressure in the range from 0 to 50GPa is applied to NiCo2O4 and the behaviour concerning electronic properties is studied. The energy band gap of NiCo2O4 gradually decreases from 2.196 eV (0GPa) to 1.785 eV (50GPa). The elastic constants for cubic NiCo2O4 are calculated and bulk, shear and Young?s modulus are further computed. Furthermore, Cauchy?s pressure, Pugh?s criterion and Pois-son?s ratio of NiCo2O4 are calculated and reported under high pressure. The NiCo2O4 exhibits ductile property under high pressure, which is evident from Pugh?s criterion. In addition, hardness and anisotropy factor is also calculated and reported.