Nabi, Hasan Sadat and Harrison, Richard J. and Pentcheva, Rossitza (2010) Magnetic coupling parameters at an oxide-oxide interface from first principles: Fe_{2}O_{3}-FeTiO_{3}. Physical Review B, 81 (21). p. 214432. DOI https://doi.org/10.1103/PhysRevB.81.214432
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Abstract
Charge mismatch at the interface between canted antiferromagnetic hematite (α-Fe2O3) and antiferromagnetic ilmenite (FeTiO3) is accommodated by the formation of mixed Fe2+ and Fe3+ contact layers, leading to uncompensated magnetic moments in the system. To derive the magnetic exchange interaction parameters of the end members and interface, we map total-energy differences of collinear spin arrangements obtained from density-functional theory calculations to a Heisenberg Hamiltonian using the least-squares method. Parameters for the end members, hematite (Jm3+,3+) and ilmenite (Jm2+,2+) are in good agreement with the values obtained from inelastic neutron-scattering data. The magnetic interaction parameters between Fe2+ and Fe3+ (Jm2+,3+) in the contact layer show a strong antiferromagnetic coupling to the adjacent hematite layers and thus explain the ferrimagnetism in the system.
Item Type: | Article |
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Uncontrolled Keywords: | 2010AREP; IA60; |
Subjects: | 03 - Mineral Sciences |
Divisions: | 03 - Mineral Sciences |
Journal or Publication Title: | Physical Review B |
Volume: | 81 |
Page Range: | p. 214432 |
Identification Number: | https://doi.org/10.1103/PhysRevB.81.214432 |
Depositing User: | Sarah Humbert |
Date Deposited: | 01 Sep 2011 07:33 |
Last Modified: | 23 Jul 2013 10:02 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/2177 |
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