Journal Article

PreJuSER-14663

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png High-temperature multiferroicity and strong magnetocrystalline anisotropy in 3d-5d double perovskites

Lezaic, M.FZJ* ; Spaldin, N. A.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10944  doi:10.1103/PhysRevB.83.024410

Abstract: 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.

Keyword(s): J

Note: We thank Kris Delaney, Phivos Mavropoulos, Stefan Blugel, Frank Freimuth, and Sergey Ivanov for many valuable discussions. M. L. gratefully acknowledges the support of the Deutsche Forschungsgemeinschaft, Grant LE 2504/1-1, and the Young Investigators Group Programme of the Helmholtz Association, Contract VH-NG-409, as well as the support of the Julich Supercomputing Centre. N.S. acknowedges support from the NSF NIRT Program, Grant No. 0609377.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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