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Author:

Zhang, M. (Zhang, M..) | Zhang, C. (Zhang, C..) | Wang, C. (Wang, C..) | Peng, K. (Peng, K..) | Li, S. (Li, S..) | Ma, L. (Ma, L..) | Wang, R. (Wang, R..)

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Scopus

Abstract:

The electronic structure and magnetic properties of the Ruddlesden-Popper (RP) layered perovskite Bi8Ba4Mn8O28 were investigated by using the projector augmented wave (PAW) pseudopotentials method based on the density functional theory. Due to the substitution of Ba in the A site, the rotation and tilt of the MnO6 octahedra could be approved, and their impact on the electronic structure and magnetic properties were also discussed. The generalized gradient approximation calculation with the correction of the onsite Coulomb interaction (GGA + U) showed that the ground state of Bi8Ba4Mn8O28 is a ferromagnetic half-metal with a half-metallic gap of 3. 07 eV and a total magnetic moment of 31μB. The magnetic moment of Bi8Ba4Mn8O28 is mainly contributed by the magnetic moment of Mn atoms, while the magnetic moments of Bi, Ba, and O atoms are relatively small. The half-metallicity is mainly due to the large exchange splitting between the spin-up and spin-down electrons of Mn 3d states. When the lattice constants vary in a wide range of - 10% to 14%, the half-metallicity can be maintained and the total magnetic moment of the unit cell is always kept at 31μB © 2024 Beijing University of Technology. All rights reserved.

Keyword:

layered perovskite magnetism first-principles half-metallic electronic structure lattice deformation

Author Community:

  • [ 1 ] [Zhang M.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 2 ] [Zhang M.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 3 ] [Zhang C.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 4 ] [Zhang C.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 5 ] [Wang C.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 6 ] [Wang C.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 7 ] [Peng K.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 8 ] [Peng K.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 9 ] [Li S.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 10 ] [Li S.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 11 ] [Ma L.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 12 ] [Ma L.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China
  • [ 13 ] [Wang R.]Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China
  • [ 14 ] [Wang R.]Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing, 100124, China

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Source :

Journal of Beijing University of Technology

ISSN: 0254-0037

Year: 2024

Issue: 6

Volume: 50

Page: 665-673

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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