An alternative theoretical method to simulate the structural deformation induced by Mn-
doping in BaTiO3 is proposed. The periodic quantum-mechanical method is based on …

Thin films of BaNb x Ti 1− x O 3 (0< x⩽ 0.5) were epitaxially grown on MgO substrates by
laser molecular beam epitaxy. The thin films undergo tetragonal to cubic and semiconductor …

We have used a quantum-chemical method developed for crystal calculations to investigate
self-trapped hole polarons in technologically important BaTiO 3 perovskite-type crystal. The …

While doping is widely used for tuning physical properties of perovskites in experiments, it
remains a challenge to exactly know how doping achieves the desired effects. Here, we …

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 …

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 …

Physical properties of ferroelectric materials are usually tailored (for high operation
temperature, temperature stability, etc.) through introduction of acceptor and donor dopants …