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

Autor:	E. D. Chernov, Alexey V. Lukoyanov, V. I. Anisimov
Rok vydání:	2021
Předmět:	chemistry.chemical_compound Materials science Magnetic moment Transition metal Condensed matter physics Solid-state physics chemistry Band gap Iron oxide General Physics and Astronomy Antiferromagnetism Electronic structure Ion
Zdroj:	Journal of Experimental and Theoretical Physics. 132:548-555
ISSN:	1090-6509 1063-7761
DOI:	10.1134/s1063776121040221
Popis:	The properties of FeAlO3 and FeSiO3 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 3d shell of transition metal (iron) ions on the electronic structures and the magnetic properties of the FeAlO3 and FeSiO3 compounds. The formation of ferro - and antiferromagnetic ordering of the magnetic moments of iron ions in FeAlO3 and FeSiO3 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::619cf3ab73f1aa0357f66f6eedea1c34 https://doi.org/10.1134/s1063776121040221 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.