Regensburg 2013 – wissenschaftliches Programm

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KR: Fachgruppe Kristallographie

KR 1: Multiferroics 1 (MA jointly with DF, DS, KR, TT)

KR 1.7: Vortrag

Montag, 11. März 2013, 11:00–11:15, H3

Multiferroic Aurivillius Phases: the Case of Bi₅FeTi₃O₁₅ by ab initio — •Yael Birenbaum, Nicola Spaldin, and Claude Ederer — Materials Theory, ETH Zürich, Switzerland

The Aurivillius phases form a family of naturally-layered perovskite-related materials with good ferroelectric properties. Bi₅FeTi₃O₁₅ (BFTO) is perhaps the simplest known member of this family that also incorporates magnetic degrees of freedom. Using ab initio electronic structure calculations, we establish the ferroelectric and magnetic properties of BFTO. We then discuss a possible site preference of the Fe³⁺ cation, which so far has not been found experimentally, and quantify the magnetic coupling between adjacent Fe cations. In addition, we analyse the different structural distortions, in order to relate BFTO to other members of the Aurivillius phases.