First-principles modeling of multferroic RMn${}_2$O${}_5$

Abstract

We investigate the phase diagrams of RMn${}_2$O${}_5$ 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.

References in corpus (7)

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