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.
@article{arxiv.0803.4135,
title = {First-principles study of improper ferroelectricity in TbMnO3},
author = {Andrei Malashevich and David Vanderbilt},
journal= {arXiv preprint arXiv:0803.4135},
year = {2009}
}
Comments
The issue with the sign of polarization is resolved now