First-principles study of improper ferroelectricity in TbMnO3

Details First-principles study of improper ferroelectricity in TbMnO3 First-principles study of improper ferroelectricity in TbMnO3

2008-03-28

arxiv.org/abs/0803.4135v3

Phys. Rev. Lett. 101, 037210 (2008)

Physics

Condensed Matter

Materials Science

The issue with the sign of polarization is resolved now

Scientific paper

10.1103/PhysRevLett.101.037210

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.

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