Ferroelectric properties

In case ferroelectric materials are considered, density functional theory calculations can be performed to evaluate ferroelectric polarization along different crystallographic axes (within the Berry phase modern theory for polarization) and Born effective charge tensors. Piezoelectric effects can also be addressed. In case of coexistence between ferroelectricity and magnetism (i.e. in bulk or composite multiferroics), different magnetoelectric coupling phenomena can be examined, in terms of microscopic mechanisms and quantitative evaluation of coupling coefficients.

TOTAL ENERGY AND POLARIZATION VS POLAR DISPLACEMENTS: Upper panel: total energy as a function of Ti-O relative displacement in tetragonal Ferroelectric BaTiO3. Insets show the corresponding atomic configuration, with polarization switching. Lower panel: Ferroelectric Polarization vs Ti-O relative displacement.

TOTAL ENERGY AND POLARIZATION VS POLAR DISPLACEMENTS: Upper panel: total energy as a function of Ti-O relative displacement in tetragonal Ferroelectric BaTiO3. Insets show the corresponding atomic configuration, with polarization switching. Lower panel: Ferroelectric Polarization vs Ti-O relative displacement.

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