Ab initio simulation of the properties of ferroelectric materials

Ferroelectric (FE) materials display very peculiar structural, electrical, and electromechanical features. Their properties have been addressed, by means of ab initio simulations, from 1990. Since then, a great number of different contributions has greatly expanded our understanding of this important class of materials; quite often, these contributions were based on novel theories, methods, and algorithms. Nowadays, many properties can be accurately computed and predicted from first principles for a given FE material. Even more important, the work of the last decade has revolutionized our qualitative view of the phenomenon of ferroelectricity at large. We review the major advances concerning structural and lattice-dynamical properties, spontaneous and induced polarization, dielectric and piezoelectric properties, and structural phase transitions at finite temperature. Special attention is devoted to illustrating the novel methods which made such advances possible.