Energetic stability and magnetic coupling in (Cr1-xFex)(2)O-3: Evidence for a ferrimagnetic ilmenite-type superlattice from first principles

Nabi, Hasan Sadat and Pentcheva, Rossitza (2011): Energetic stability and magnetic coupling in (Cr1-xFex)(2)O-3: Evidence for a ferrimagnetic ilmenite-type superlattice from first principles. In: Physical Review B, Vol. 83, No. 21

Abstract

Based on density functional theory (DFT) calculations with a HubbardU-term, we explore the possibility to design an artificial ferrimagnetFeCrO3 of ilmenite type out of the two antiferromagnets alpha-Fe2O3 andalpha-Cr2O3. By varying the concentration of Fe in alpha-Cr2O3, weprovide a phase diagram of the relative stability of different chemicaland magnetic arrangements with respect to the end members. At 50\%Fe-doped alpha-Cr2O3, the ilmenite-like structure with alternating Feand Cr layers and antiparallel magnetic moments competes energeticallywith a phase-separated structure containing a mixed Fe-Cr interfacelayer. The magnetic interaction parameters between Fe(3d(5)) andCr(3d(3)) ions in the digital ferrimagnetic heterostructure, extractedby mapping the DFT total energies to a Heisenberg Hamiltonian, indicatea hematite-like magnetic order with parallel intralayer and antiparallelinterlayer alignment.

• Item Type: Journal article
• Faculties: Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science
• Subjects: 500 Science > 530 Physics; 500 Science > 540 Chemistry; 500 Science > 550 Earth sciences and geology
• Language: English