Quantum chemical modeling of the manganese substitution process in M-type barium hexaferrite

Authors

  • S. A. Gudkova Moscow Institute of Physics and Technology
  • E. A. Shramkov Moscow Institute of Physics and Technology; National research Center “Kurchatov Institute”
  • G. M. Zirnik Moscow Institute of Physics and Technology
  • D. A. Vinnik Moscow Institute of Physics and Technology; St. Petersburg State University; South Ural State University

Keywords:

hexaferrite, barium, manganese doping, crystal structure, quantum chemical modeling, density functional

Abstract

The article is devoted to quantum chemical calculations of the possibility of manganese substitution of various iron and barium positions in barium hexaferrite BaFe12O19. The magnetic moments of the obtained systems were also calculated. A systematic computational search based on density functional theory (DFT) was used for the calculation. It has been established that the most energetically advantageous iron replacement position is the 12k position. At the same time, it was found that the substitution of barium with manganese is possible in the Ba –MnO configuration.

Author Biographies

S. A. Gudkova, Moscow Institute of Physics and Technology

кандидат физико-математических наук, старший научный сотрудник – заместитель заведующего лабораторией

E. A. Shramkov, Moscow Institute of Physics and Technology; National research Center “Kurchatov Institute”

младший научный сотрудник

G. M. Zirnik, Moscow Institute of Physics and Technology

аспирант, младший научный сотрудник

D. A. Vinnik, Moscow Institute of Physics and Technology; St. Petersburg State University; South Ural State University

доктор химических наук, профессор

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Published

2026-03-15

Issue

Vol. 18 No. 1 (2026): Вестник Южно-Уральского государственного университета. Серия: Химия

Section

Physical chemistry