Enthalpies of nine TiO2 polymorphs under different pressures are presented to study the
relative stability of the TiO2 polymorphs. It is important to include the dispersion correction …

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 …

Transition metals and transition metal compounds are important to catalysis, photochemistry,
and many superconducting systems. We study the performance of diffusion Monte Carlo …

From first-principles calculations, we proposed a silicon germanide (SiGe) analog of
silicene. This SiGe monolayer is stable and free from imaginary frequency in the phonon …

We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to
study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc …

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 …

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as
a way to calculate properties of solid materials with high accuracy. However, the framework …

We present an approach to studying optical band gaps in real solids in which quantum
Monte Carlo methods allow for the application of a rigorous variational principle to both …

Titanium dioxide (TiO2) is one of the important functional materials owing to its diverse
applications in many fields of chemistry, physics, nanoscience, and technology. Hundreds of …