Theoretical predictions of structural electronic and optical properties of vanadium ferrite

Abstract

The structural properties of Vanadium Ferrite VFe2O4 are reported for temperature range 0–1000 K using Density Functional Theory. A comparative study with the available experimental and theoretical data in the literature is also presented. Effects of temperature on lattice constant, volume and bulk modulus are deduced that with the increase in temperature, bulk modulus decreases and lattice constant slightly increases. This proves that the material VFe2O4 remains in the same cubic phase for temperature range 0–1000 K. In addition, the optical response is observed with six optical constants like absorption, reflectivity, eloss, dielectric functions, refraction and optical conductivity. Band structures and electronic density of states are also computed by using TB-mBJ potential. We hope that our findings would provide a help to experimentalists in fabricating VFe2O4 for temperature-sensitive optical devices.