First Principles Study of Improper Ferroelectricity in TbMnO3

Andrei Malashevich and David Vanderbilt
Phys. Rev. Lett. 101, 037210 – Published 18 July 2008

Abstract

We carry 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.

  • Figure
  • Received 28 March 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.037210

©2008 American Physical Society

Authors & Affiliations

Andrei Malashevich* and David Vanderbilt

  • Department of Physics & Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

  • *andreim@physics.rutgers.edu

See Also

Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

H. J. Xiang, Su-Huai Wei, M.-H. Whangbo, and Juarez L. F. Da Silva
Phys. Rev. Lett. 101, 037209 (2008)

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Vol. 101, Iss. 3 — 18 July 2008

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