Specific Features of the Electronic Structure of Oxygen-Deficient Perovskites SrFe1 – xMoxO3 – y

I. I. Gainutdinov; Гайнутдинов И. И.

doi:10.31857/S0424857023040060

Specific Features of the Electronic Structure of Oxygen-Deficient Perovskites SrFe1 – xMoxO3 – y

Authors: Gainutdinov I.I.¹
Affiliations:
1. Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences
Issue: Vol 59, No 4 (2023)
Pages: 187-192
Section: Articles
URL: https://journals.rcsi.science/0424-8570/article/view/139257
DOI: https://doi.org/10.31857/S0424857023040060
EDN: https://elibrary.ru/AOEBVF
ID: 139257

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Abstract
About the authors
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Abstract

By using the VASP package, within the framework of the DFT approach, the properties of the ground state of the SrFe1 – xMoxO3 – y oxide with the perovskite structure are calculated for the various values of molybdenum content and oxygen nonstoichiometry. It is shown that the doping procedure as well as the procedure of varying the oxygen content give rise to changes in the charge stage of oxygen ions in the system, which is accompanied by a shift of the Fermi level with respect to the invariant band structure (rigid band model) and the transition to the semimetal conduction type.

Keywords

perovskites, quantum chemistry, doping, electronic structure, Fermi level, semimetal

About the authors

I. I. Gainutdinov

Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences

Author for correspondence.
Email: ur1742@solid.nsc.ru
Novosibirsk, Russia

References

Волошин, Б.В., Кошевой, Е.И., Улихин, А.С., Попов, М.П., Немудрый, А.П. Модификация катодного материала La0.6Sr0.4Co0.2Fe0.8O3 – δ сегнетоактивным катионом молибдена. Электрохимия. 2022. Т. 58. С. 116. [Voloshin, B.V., Koshevoi, E.I., Ulihin, A.S., Popov, M.P., and Nemudry, A.P., Modifying the La0.6Sr0.4Co0.2Fe0.8O3 – δ Cathodic Material by Ferroactive Molybdenum Cation, Russ. J. Electrochem., 2022, vol. 58, p. 163.] https://doi.org/10.1134/S1023193522020112
Bragina, O.A. and Nemudry, A.P., Influence of Mo-doping on structure and oxygen permeation properties of SrCo0.8 – xFe0.2MoxO3 – δ perovskite membranes for oxygen separation, J. Membrane Sci., 2017, vol. 539, p. 313. https://doi.org/10.1016/j.memsci.2017.06.018
Kresse, G. and Furthmuller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B: Condens. Matter Mater. Phys., 1996, vol. 54, p. 11169.
Das, T., Nicholas, J.D., and Qi, Y., Long-range charge transfer and oxygen vacancy interactions in strontium ferrite, J. Mater. Chem. A, 2017, vol. 5, p. 4493. https://doi.org/10.1039/c6ta10357j
Perdew, J.P., Burke, K., and Ernzerhof, M., Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 1996, vol. 77, p. 3865.
Tang, W., Sanville, E., and Henkelman, G., A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Compute Mater., 2009, vol. 21, p. 084204.
Kotomin, E.A., Mastrikov, Yu.A., Kuklja, M.M., Merkle, R., Roytburd, A., and Maier, J., First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1 – yFeyO3 – δ perovskites, Solid State Ionics, 2011, vol. 188, p. 1.
Wang, T.-H. and Searle, T.M., A rigid band model for recombination in a-Si alloys, J. Non-Crystalline Solids, 1996, vol. 198, p. 280.