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

作者: Gainutdinov I.¹
隶属关系:
1. Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences
期: 卷 59, 编号 4 (2023)
页面: 187-192
栏目: 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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详细

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.

关键词

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

作者简介

I. Gainutdinov

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

编辑信件的主要联系方式.
Email: ur1742@solid.nsc.ru
Novosibirsk, Russia

参考

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