Effect of Electronic Correlations on the Electronic Structures of the FeAlO3 and FeSiO3 Compounds

The properties of FeAlO 3 and FeSiO 3 iron oxide compounds, which are present in the lower Earth mantle, are studied. The electronic structures of the compounds are calculated using the DFT+U method based on the generalized gradient approximation with allowance for electronic correlations. The aim o...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2021-04, Vol.132 (4), p.548-555
Main Authors: Chernov, E. D., Lukoyanov, A. V., Anisimov, V. I.
Format: Article
Language:English
Subjects:
Antiferromagnetism
Classical and Quantum Gravitation
Earth mantle
Electronic structure
Elementary Particles
Energy gap
Ferrous silicates
Iron oxides
Magnetic moments
Magnetic properties
Magnetism
Mathematical analysis
Particle and Nuclear Physics
Physics
Physics and Astronomy
Quantum Field Theory
Relativity Theory
Solid State Physics
Transition metals
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Summary:The properties of FeAlO 3 and FeSiO 3 iron oxide compounds, which are present in the lower Earth mantle, are studied. The electronic structures of the compounds are calculated using the DFT+U method based on the generalized gradient approximation with allowance for electronic correlations. The aim of the work is to study the influence of the electronic correlations in the 3 d shell of transition metal (iron) ions on the electronic structures and the magnetic properties of the FeAlO 3 and FeSiO 3 compounds. The formation of ferro - and antiferromagnetic ordering of the magnetic moments of iron ions in FeAlO 3 and FeSiO 3 is considered. A comparative analysis of the electronic structure parameters and the magnetic characteristics is carried out, and the main characteristics (such as the energy gap and the magnetic moments of ions) to be affected by the electronic correlations are revealed. The obtained theoretical results are compared with the earlier calculated results and the well-known experimental data.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776121040221