This article is cited in 5 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

Language: English

 English version: Physics of the Solid State, 2020, 62:3, 472–479