First-principles study of improper ferroelectricity in TbMnO3

Abstract

We have carried out a first-principles theoretical study of the magnetically induced polarization in orthorhombic TbMnO3, a prototypical material in which a cycloidal spin structure generates an electric polarization via the spin-orbit interaction. We compute both the electronic and the lattice-mediated contributions to the polarization and find that the latter is strongly dominant. We analyze the spin-orbit induced forces and lattice displacements from both atomic and mode-decomposition viewpoints, and show that a simple model based on nearest Mn--Mn neighbor Dzyaloshinskii-Moriya interactions is not able to account fully for the results. The direction and magnitude of our computed polarization are in good agreement with experiment.

The issue with the sign of polarization is resolved now

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