Multiferroic Bi${}_2$NiMnO${}_6$ Thin Films: A Computational Prediction

Abstract

We report first-principles calculations for one of the few materials that is believed to be a ferroelectric ferromagnet, Bi${}_2$NiMnO${}_6$. Our calculations show that, contrary to what it has been reported so far, bulk Bi${}_2$NiMnO${}_6$ does not have a polarization. Instead, like BiMnO${}_3$, it crystallizes into a centrosymmetric structure with space group $C2/c$. We also predict that Bi${}_2$NiMnO${}_6$ will indeed be a ferroelectric ferromagnet if it is grown as an epitaxial film on a substrate with in-plane square symmetry and a lattice constant around 4~Å, such as BaTiO${}_3$ or PbZr${}_{1-x}$Ti${}_x$O${}_3$.

8 pages, 6 figures

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