First Principle Calculations of Density of Electronic States and Optical Conductivity of Spinel ZnIr2O4 using PBE and TB-mBJ Potential
In this study density of electronic states and optical conductivity of ZnIr2O4 semiconducting spinel compounds
using PBE and TB-mBJ scheme is discussed. We found good agreement of the calculated bandgap with experimental value.
It indicates that TB-mBJ scheme is better suited to study the optical conductivity of ZnIr2O4 spinel. The transitions that are
responsible for the structures in optical conductivity are also identified by the calculated density of states.
Keywords - FP-LAPW, PBE, TB-mBJ, DOS, optical conductivity