期刊
PHYSICAL REVIEW B
卷 83, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.214424
关键词
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资金
- DFG [Pe883/4-1]
- ESF
- [SFB/TR80]
- [C3]
Based on density functional theory (DFT) calculations with a Hubbard U-term, we explore the possibility to design an artificial ferrimagnet FeCrO3 of ilmenite type out of the two antiferromagnets alpha-Fe2O3 and alpha-Cr2O3. By varying the concentration of Fe in alpha-Cr2O3, we provide a phase diagram of the relative stability of different chemical and magnetic arrangements with respect to the end members. At 50% Fe-doped alpha-Cr2O3, the ilmenite-like structure with alternating Fe and Cr layers and antiparallel magnetic moments competes energetically with a phase-separated structure containing a mixed Fe-Cr interface layer. The magnetic interaction parameters between Fe(3d(5)) and Cr(3d(3)) ions in the digital ferrimagnetic heterostructure, extracted by mapping the DFT total energies to a Heisenberg Hamiltonian, indicate a hematite-like magnetic order with parallel intralayer and antiparallel interlayer alignment.
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