Structures, phase transitions, elastic properties and mechanical stability of thirteen TiO 2
polymorphs (fluorite, pyrite, rutile, anatase, hollandite, brookite, ramsdellite, columbite …

We performed the electronic structure calculations of Cu-doped TiO2 nanotubes by using
density functional theory aided by the Hubbard correction (DFT+ U). Relative positions of the …

Thin layers of anatase titanium dioxide were coated on glass by spray pyrolysis method. The
layers were hydrogenated by DC plasma from room temperature up to 350° C. Hydrogen …

We have investigated the anisotropies in mechanical properties, sound velocity and thermal
conductivity of seven TiO 2 polymorphs using the computed elastic constants by PBEsol …

A systematic examination of structural phase transitions and mechanical properties for TiO2
under high pressure has been performed by using first‐principles calculations. First, we …

The presence of bistable polarization states along with accessible switching capabilities
make ferroelectrics an ideal candidate for a variety of applications. Although many …

Hydrogen doping in the bulk of anatase TiO2 was studied by density functional theory
approach. Our results show that hydrogen atom prefers the interstitial sites which are closer …

We revisited ab initio evaluations of the barrier energies along the possible diffusion paths of
the defects in rutile TiO 2 by using a diffusion Monte Carlo method. We found that Ti …

We have studied the high-pressure cubic fluorite polymorph of TiO 2 (c-TiO 2) using the
diffusion Monte Carlo (DMC) method. The estimated bulk modulus is within the range …

Density functional–pseudopotential calculations were performed to study the effects of
hydrogen doping and oxygen vacancy, both individually and together, on the electronic …