First-Principles Modeling of Multiferroic RMn2O5

Kun Cao, Guang-Can Guo, David Vanderbilt, and Lixin He
Phys. Rev. Lett. 103, 257201 – Published 15 December 2009

Abstract

We investigate the phase diagrams of RMn2O5 via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated polarization as a function of temperature agrees very well with experiments. The dielectric-constant step at the commensurate-to-incommensurate magnetic phase transition is well reproduced. The microscopic mechanisms for the phase transitions are discussed.

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  • Received 24 July 2009

DOI:https://doi.org/10.1103/PhysRevLett.103.257201

©2009 American Physical Society

Authors & Affiliations

Kun Cao1, Guang-Can Guo1, David Vanderbilt2, and Lixin He1,*

  • 1Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, People’s Republic of China
  • 2Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

  • *helx@ustc.edu.cn

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Issue

Vol. 103, Iss. 25 — 18 December 2009

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