First-principles modeling of multiferroic RMn2O5

Kun Cao, Guang Can Guo, David Vanderbilt, Lixin He

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


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.

Original languageEnglish (US)
Article number257201
JournalPhysical review letters
Issue number25
StatePublished - Dec 15 2009

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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