High‐dielectric‐constant materials attract much attention due to their broad applications in
modern electronics. Barium titanate (BTO) is an established material possessing an …

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 …

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 …

The perovskite based materials ABO3 are in huge expansion worldwide. Fundamental
scientific studies on perovkite materials have been carried out intensively due to their unique …

First principles density functional theory and generalised gradient approximation (GGA)
have been exploited to investigate Fe-doped ilmenite-type MgSiO3 mineral. Strong electron …

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 …