Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al
doping are studied using a quantum-chemical approach based on the Hartree–Fock theory …

A comprehensive study of conduction polarons in purified BaTiO 3 crystals, containing about
100-ppm Nb as extrinsic ions, is presented. Nb 5+ is compensated by Ti 3+(3 d 1) ions …

CaTi x O y–Ti coatings were in–situ grew on Ti6Al4V alloy by laser direct energy deposition.
The synergistic behaviors of tribocorrosion and electrochemical performance of CaTi x O y …

Optically transparent Nd-doped CaTiO3 thin films with a transmittance higher than 60% in
the visible region have been epitaxially grown on LaAlO3 (001) substrates by pulsed laser …

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

Using the nonequilibrium Green's function method combined with density functional theory,
we systematically study the ferroelectric, interfacial, oxidative, and doping effects on electron …

We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3
crystal considering both cubic and tetragonal crystallographic lattices. A quantum-chemical …

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 …