Exchange interactions in ɛ-Fe.sub.2./sub.O.sub.3./sub.: GGA + U calculations

0541642 - FZÚ 2022 RIV GB eng J - Journal Article
Knížek, Karel - Novák, Pavel - Jirák, Zdeněk
Exchange interactions in ɛ-Fe₂O₃: GGA + U calculations.
Journal of Physics-Condensed Matter. Roč. 33, č. 15 (2021), č. článku 155502. ISSN 0953-8984. E-ISSN 1361-648X
R&D Projects: GA ČR(CZ) GA19-06433S; GA ČR GA18-13323S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : ɛ-Fe₂O₃ * exchange integrals * GGA + U calculation
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.745, year: 2021
Method of publishing: Limited access
https://doi.org/10.1088/1361-648X/abdb13

We have studied the origin of magnetic interaction in ɛ-Fe2O3 by ab-initio electronic structure calculations. The exchange integrals of the Heisenberg Hamiltonian have been calculated using the methods based on the density functional theory (DFT) employing generalized gradient approximation (GGA) with orbital dependent potential extension for 3d electrons of Fe (GGA + U method). The calculations confirm the ground antiferromagnetic (AFM) state with two Fe3+ sublattices oriented up (Fe2 and Fe3) and two Fe3+ sublattices oriented down (Fe1 and Fe4). The calculated exchange integrals, including also the intra-sublattice ones, are all of AFM type. Their strength weighted by the number of neighbors is larger between the Fe sublattices with opposite spins than between the sublattices with equal spin directions.
Permanent Link: http://hdl.handle.net/11104/0319172