|
This article is cited in 3 scientific papers (total in 3 papers)
Magnetism
Antiferromagnetic structure and magnetic properties of FeO with GGA + U + SOC study
N. Yahi, Y. Azzaz, M. Ameri, M. Benouis, D. Bensaid, O. Arbouche, M. Yamani, N. Moulay Laboratory of Physico-Chemistry of Advanced Materials, University of Sidi Bel Abbes, Sidi Bel Abbes, 22000, Algeria
Abstract:
The magnetic stability and electronic properties of the FeO compound are investigated using the framework of an all-electron full-potential linearized augmented-plane wave (FP-LAPW) method within the generalized gradient (GGA) and GGA + U approximations. We locate the ground state to be of rhombohedrally distorted B1 structure with compression along [111] direction. The values for the band gap and magnetic moments obtained with this parameter-free first principles method are in good agreement with experimental data. Finally, we conclude that the treatment of the correlated electrons (GGA + U) approach with the inclusion of spin-orbit-coupling (SOC) is important for the correct description of this compound.
Keywords:
TMMs (Transition Metals Monoxides), FeO, high pressure, DFT.
Received: 04.09.2019 Revised: 04.09.2019 Accepted: 15.10.2019
Citation:
N. Yahi, Y. Azzaz, M. Ameri, M. Benouis, D. Bensaid, O. Arbouche, M. Yamani, N. Moulay, “Antiferromagnetic structure and magnetic properties of FeO with GGA + U + SOC study”, Fizika Tverdogo Tela, 62:3 (2020), 421; Phys. Solid State, 62:3 (2020), 472–479
Linking options:
https://www.mathnet.ru/eng/ftt10196 https://www.mathnet.ru/eng/ftt/v62/i3/p421
|
Statistics & downloads: |
Abstract page: | 36 | Full-text PDF : | 8 |
|