First-principles modeling of multiferroic RMn2O5.
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.
Cao
Kun
K
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, People's Republic of China.
Guo
Guang-Can
GC
Vanderbilt
David
D
He
Lixin
L