Ab initio Investigation of the Structure and Electronic Properties of Normal Spinel Fe2SiO4

Abstract

Transition metal spinel oxides have recently been predicted to create efficient transparent conducting oxides for optoelectronic devices. These compounds can be easily tuned by doping or defect to adapt their electronic or magnetic properties. However, their cation distribution is very complex and band structures are still subject to controversy. We propose a complete density functional theory investigation of fayalite (Fe2SiO4) spinel, using Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) in order to explain the electronic and structural properties of this material. A detailed study of their crystal structure and electronic structure is given and compared with experimental data. The lattice parameters calculated are in agreement with the lattice obtained experimentally. The band structure of Fe2SiO4 spinel without Coulomb parameter U shows that the bands close to Fermi energy appear to be a band metal, with four iron d-bands crossing the Fermi level, in spite of the fact that from the experiment it is found to be an insulator.

Band gap of Fayalite for 5% Laterite Soil and Iron Sand Analysis from Theoretical Calculation of Kubelka–Munk equation, Taylor expansion, and Self-Consistent Field Method

“…thus this study determines the band gap of the fayalite structure using various and compare our results with Refs. [16][17][18][19][20][21][22][23][24][25] We also consider an ideal calculation based on the density functional theory (DFT) for the ground state of the fayalite structure. The view and explanation of the DFT from Hohenberg and Kohn Sham [26] have been fully applied to mantle minerals, as reported by Ref.…”