In the article we discuss the dielectric response of relaxor-type complex perovskites in the
phonon-frequency region on the basis of a rich collection of experimental data accumulated …

We report on first-principles density functional perturbation theory calculations and inelastic
neutron scattering measurements of the phonon density of states, dispersion relations, and …

The application of first-principles methods to the study of ferroelectric oxides is reviewed.
While the main focus is on the perovskites, particularly the moststudied compounds BaTiO3 …

We have performed molecular dynamics simulations using a shell model potential
developed by fitting first-principles results to describe the behavior of the relaxor …

An atomistic numerical scheme is developed and used to study the prototype of relaxor
ferroelectrics, that is PbMg 1/3 Nb 2/3 O 3 (PMN), at finite temperatures. This scheme not …

In this article, we use first-principles density functional theory (DFT), with plane-wave
pseudopotentials, to calculate the structural, mechanical, thermal, electronic, and bonding …

The first principles calculations within generalized gradient approximation have been used
to determine the structural, electronic, and optical properties of three chemically ordered …

The evolution of ferroelectric instability in ABO3 perovskites is systematically investigated for
tantalates, niobates and titanates at the hybrid density-functional theory level. The influence …

Higgs boson properties could be studied with a high accuracy at a muon collider via the s-
channel resonant production. We consider the situation where the center-of-mass energy of …

Temperature-driven structural transformations in Pb-based perovskite-type relaxors are
studied by using polarized Raman spectroscopy, high-resolution powder, and synchrotron …