Multiferroics based on multiple oxides of transition metals, particularly ferromanganite BiFe0.5Mn0.5O3, are promising functional materials for use in various electrical devices. However, in research literature there are no information about systematic studies of BiFe0.5Mn0.5O3 solid solution. In this work, the model structure of rhombohedral BiFe0.5Mn0.5O3 was studied using first-principles methods. Theoretical estimations of the effective magnetic moments of the iron and manganese ions, the degree of localization of the 3 d states of these ions and the energy gap for different spin configurations of Fe and Mn ions were performed. The nature of the exchange interactions between the transition metal ions was clarified. It has been established that in the antiferromagnetic ordering, the magnetic moments of the iron and manganese ions are very close and have the values of 4.16 and 4.23 µB, respectively, herein the 3 d states of the Fe ions are localized, while the 3 d states of the Mn ions, on the contrary, are delocalized and asymmetric. The presence of a small resulting magnetic moment of 0.012 µB per unit cell is shown. The nonequivalence of the positions of the Fe and Mn ions leading to the formation of an energy gap of 1.28 and 1.48 eV for spin down and spin up channels respectively has been substantiated. The results obtained for the model structure make it possible to describe qualitatively the electronic structure of orthorhombic BiFe0.5Mn0.5O3 using a fourfold reduced number of ions as compared to its real structure, and significantly broaden the scope of information obtained by experimental methods on the structure and physical properties of BiFeO3-BiMnO3 solid solutions.
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Key words:
ferromanganites, multiferroics, density functional theory, pseudopotential theory, states density, atomic orbitals population
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Published in:
ELECTRONICS MATERIALS
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Bibliography link:
Baglov А. V., Khoroshko L. S., Silibin M. V., Karpinsky D. V. Electronic structure of bismuth ferromanganite BiFe0.5Mn0.5O3. Proc. Univ. Electronics, 2024, vol. 29, no. 1, pp. 19–29. https://doi.org/ 10.24151/1561-5405-2024-29-1-19-29
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Financial source:
The work has been supported by the Russian Science Foundation (project no. 21-19-00386) and the State Research Institute “Materials Science, New Materials and Technologies” for 2021–2025 within the framework of R&D 4 task no. 2.17 of the subprogram “Nanostructural materials, nanotechnologies, nanotechnology (‘Nanostructure’)”.
Aleksey V. Baglov
Belarusian State University (Belarus, 220030, Minsk, Nezavisimosti ave., 4); Belarusian State University of Informatics and Radioelectronics (Belarus, 220013, Minsk, Petrus Brovka st., 6)
Lyudmila S. Khoroshko
Belarusian State University (Belarus, 220030, Minsk, Nezavisimosti ave., 4); Belarusian State University of Informatics and Radioelectronics (Belarus, 220013, Minsk, Petrus Brovka st., 6)
Maxim V. Silibin
National Research University of Electronic Technology (Russia, 124498, Moscow, Zelenograd, Shokin sq., 1)
Dmitry V. Karpinsky
Scientific and Practical Center of the National Academy of Sciences of Belarus for Materials Science (Belarus, 220072, Minsk, Petrus Brovka st., 19); National Research University of Electronic Technology (Russia, 124498, Moscow, Zelenograd, Shokin sq., 1)
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