Magnetic coupling parameters at an oxide-oxide interface from first principles: Fe_{2}O_{3}-FeTiO_{3}

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 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
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:	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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