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Perovskite materials are of considerable interest both fundamentally
as well as for their potential technological applications reasons. One of the
many great fascinating properties of these materials is that they can display
a variety of structural phase transitions, such as ferroelectric,
ferromagnetic, antiferrodistortive, antiferroelectric, antiferromagnetic,
and in some cases a combination of two or even more of these. An accurate
prediction and comparison of these properties with experiments requires
estimation at finite temperatures, but is beyond the scope of density functional
theory. An approach based on a microscopic effective Hamiltonian makes these
studies possible. The parameters in the effective Hamiltonian are determined
from first-principles calculations and used in the framework of Molecular Dynamics
and/or Monte Carlo simulations.
In this seminar, after providing a brief introduction to the simulation methods, I
will discuss our simulation results and their technological importance for
ferroelectric PbTiO3, antiferroelectric PbZrO3, and multiferroic BiFeO3 materials.
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