Structural stabilities, electronic structure, optical and elastic properties of ternary Fe2SiO4 spinel: An ab initio study

Abstract

Spinel-type Fe2SiO4 has been one of the materials receiving much attention in the field of new spintronics and optoelectronics materials, due to its promising physical properties of high transparency achieved experimentally. In this research, we systematically investigate the structural stabilities, elastic, optical and magnetic, properties of Fe2SiO4 spinel using the first-principles theory within generalized gradient approximation (GGA) and GGA + U frameworks. With the GGA + U method, Fe2SiO4 is shown to be stable for both spin-up and down calculations. Furthermore, incorporating the Hubbard correction parameter due to the localized Fe-3d electrons produced the bandgap value to be close to available experimental data. Our result reveals additional information on Fe2SiO4 spinel which is useful for molecular magnet and spintronics devices.