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Nabi, Hasan Sadat; 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
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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.