New, Lead Free, Perovskites With a Diffuse Phase Transition: NaNbO_{3} ~ Solid Solutions

Some of (1-x)NaNbO_3-(x)ABO_3 perovskite solid solutions exhibit a dramatic diffusion of the dielectric permittivity epsilon' maximum and relaxor-type behavior when the second component concentration exceeds a threshold value x_0. The concentration phase transition to the relaxor-like phase is abrupt (of the first order kind) that is seen from the step in the dependence of the epsilon'(T) maximum temperature, T_m, on x. The precursor of this transition is a giant (up to 100 K) temperature hysteresis of epsilon'(T). Some relaxor-like properties appear even at x < x_0 in the course of cooling while disappear in the course of heating. The experimental data obtained are qualitatively described within a Landau-type phenomenological approach, assuming the relaxor-type behavior to be local stress-induced.Comment: 5 figure

First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3

Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice modes corresponding to these instabilities, equilibrium ionic positions, and infrared (IR) reflectivity spectra are reported.Comment: 6 pages; Fundamental physics of Ferroelectrics 200

Diffusive phase transitions in ferroelectrics and antiferroelectrics

In this paper, we present a microscopic model for heterogeneous ferroelectric and an order parameter for relaxor phase. We write a Landau theory based on this model and its application to ferroelectric PbFe$_{1/2}$Ta$_{1/2}$O$_3$ (PFT) and antiferroelectric NaNbO$_3$:Gd. We later discuss the coupling between soft mode and domain walls, soft mode and quasi-local vibration and resulting susceptibility function.Comment: 6 pages, Fundamental physics of ferroelectrics 200

Comment on ``Conduction states in oxide perovskites: Three manifestations of Ti3+^{3 +} Jahn-Teller polarons in barium titanate''

In this comment to [S. Lenjer, O. F. Schirmer, H. Hesse, and Th. W. Kool, Phys. Rev. B {\bf 66}, 165106 (2002)] we discuss the electronic structure of oxygen vacancies in perovskites. First principles computations are in favour of rather deep levels in these vacancies, and Lenjer et al suggest that the electrons' interaction energy is negative, but data on electroconductivity are against.Comment: 2 pages, no figure

Finite-Temperature Properties of Ba(Zr,Ti)O3_3 Relaxors From First Principles

A first-principles-based technique is developed to investigate properties of Ba(Zr,Ti)O$_3$ relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial questions, such as: what do the different critical temperatures usually found in relaxors correspond to? Do polar nanoregions really exist in relaxors? If yes, do they only form inside chemically-ordered regions? Is it necessary that antiferroelectricity develops in order for the relaxor behavior to occur? Are random fields and random strains really the mechanisms responsible for relaxor behavior? If not, what are these mechanisms? These {\it ab-initio-based} calculations also leads to a deep microscopic insight into relaxors.Comment: 3 figures + Supplemen