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This article is cited in 2 scientific papers (total in 2 papers)
CONDENSED MATTER
Polarons and charge transfer in FeCr$_2$O$_4$ chromite treated by the $\mathrm{DFT} + U$ method
N. A. Fominykhab, V. V. Stegailovbca a Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 125412 Russia
b Moscow Institute of Physics and Technology (National Research University),
Dolgoprudnyi, Moscow region, 141700 Russia
c HSE University, Moscow, 101000 Russia
Abstract:
The electronic structure of chromite (FeCr$_2$O$_4$ 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 ($\mathrm{DFT} + U$ method). It is shown that the top of the chromite valence band in this model is formed by the ordered $t_{2g}$ 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.
Received: 18.04.2023 Revised: 25.04.2023 Accepted: 25.04.2023
Citation:
N. A. Fominykh, V. V. Stegailov, “Polarons and charge transfer in FeCr$_2$O$_4$ chromite treated by the $\mathrm{DFT} + U$ method”, Pis'ma v Zh. Èksper. Teoret. Fiz., 117:11 (2023), 857–862; JETP Letters, 117:11 (2023), 849–853
Linking options:
https://www.mathnet.ru/eng/jetpl6958 https://www.mathnet.ru/eng/jetpl/v117/i11/p857
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Abstract page: | 60 | References: | 18 | First page: | 5 |
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