Electronic, structural and optical properties of titanates (BaTiO3, SrTiO3, CaTiO3 and
PbTiO3) containing different point defects are reviewed and discussed in the present work …

Lanthanum-modified Pb (Zr, Ti) O3 (PZT) crystals have been investigated applying a
quantum-mechanical approach based on the Hartree–Fock theory. A morphotropic phase …

A quantum-chemical study of technologically important BaTiO3 crystal and oxygen-vacancy
defects on its (001) surface is reported in the present work. The computations are made …

The present work focuses on the superconductivity phenomenon in La-doped SrTiO 3
crystal, and the Jahn-Teller (JT) polarons in BaTiO 3 crystal. In the case of SrTiO 3 crystal …

Using the density functional theory (DFT) within the local density approximation (LDA) and a
method based on the Hartree-Fock (HF) approximation, we study the structural, electronic …

Structural and electronic properties of excitons in the tetragonal BaTiO3 crystal is studied
using a quantum chemical method developed for crystals. The obtained defect structure …

We study effects produced by an O vacancy and F center in cubic and tetragonal lead
titanate (PbTiO 3) crystals as well as barium titanate (BaTiO 3)(001) surface. Displacements …

Structural and optical properties of F centers (two electrons trapped by an oxygen vacancy)
on the BaTiO3〈 001〉 surface are investigated using the quantum-chemical approach. The …

We investigate effects that an H impurity produces upon the geometry and the electronic
structure in the BaTiO 3 and CaTiO 3 crystals considering several lattices of these materials …

Complete analysis of the electronic and structural changes of the lead zirconate titanate
(PZT) crystal due to aluminium impurity doping is done based on the computationally …