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High-temperature multiferroicity and strong magnetocrystalline anisotropy in 3 d - 5 d double perovskites

2011; American Physical Society; Volume: 83; Issue: 2 Linguagem: Inglês

10.1103/physrevb.83.024410

1550-235X

Marjana Ležaić, Nicola A. Spaldin,

Advanced Condensed Matter Physics

Using density functional calculations we explore the properties of as-yet-unsynthesized $3d$-$5d$ ordered double perovskites (${A}_{2}\mathit{BB}$${}^{\ensuremath{'}}$O${}_{6}$) with highly polarizable Bi${}^{3+}$ ions on the $A$ site. We find that the Bi${}_{2}$NiReO${}_{6}$ and Bi${}_{2}$MnReO${}_{6}$ 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.