Polarons and Charge Transfer in FeCr2O4 Chromite Treated by the DFT + U Method

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Abstract

The electronic structure of chromite (FeCr2O4 spinel) is described and the orbital ordering, band gap, and charge transfer are analyzed consistently in the framework of density functional theory taking into account strong electron correlations (DFT + U method). It is shown that the top of the chromite valence band in this model is formed by the ordered t2g orbitals of iron atoms located at tetrahedral sites, and the formation of hole polarons occurs involving just these orbitals. The nonadiabatic activation barrier determining the hole polaron transport is considered. The results of calculations of the band gap and activation energy are compared to the available experimental data.

About the authors

N. A Fominykh

Joint Institute for High Temperatures, Russian Academy of Sciences, 125412, Moscow, Russia; Moscow Institute of Physics and Technology (National Research University), 141700, Dolgoprudnyi, Moscow region, Russia

Email: fominykh.na@phystech.edu

V. V Stegaylov

Joint Institute for High Temperatures, Russian Academy of Sciences, 125412, Moscow, Russia; Moscow Institute of Physics and Technology (National Research University), 141700, Dolgoprudnyi, Moscow region, Russia; HSE University, 101000, Moscow, Russia

Author for correspondence.
Email: stegailov.vv@phystech.edu

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