Journal
PHYSICAL REVIEW B
Volume 83, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.024410
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Funding
- Deutsche Forschungsgemeinschaft [LE 2504/1-1]
- Helmholtz Association [VH-NG-409]
- Julich Supercomputing Centre
- NSF NIRT [0609377]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0609377] Funding Source: National Science Foundation
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Using density functional calculations we explore the properties of as-yet-unsynthesized 3d-5d ordered double perovskites (A(2)BB'O-6) with highly polarizable Bi3+ ions on the A site. We find that the Bi2NiReO6 and Bi2MnReO6 compounds are insulating and exhibit a robust net magnetization that persists above room temperature. When the in-plane lattice vectors of the pseudocubic unit cell are constrained to be orthogonal (for example, by coherent heteroepitaxy), the ground states are ferroelectric with large polarization and a very large uniaxial magnetocrystalline anisotropy with easy axis along the ferroelectric polarization direction. Our results suggest a route to multiferroism and electrically controlled magnetization orientation at room temperature.
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