Hydrostatic pressures effect on structure stability, electronic, optical and elastic properties of rutile VO2 doped TiO2 by density functional theory investigation

Abstract

The hydrostatic pressures impact on structural stability, electronic, optical and elastic properties of Ti1−xVxO2 (x = 0, 0.25, 0.5, 0.75, 1) are studied by using the density functional theory (DFT)+U. The calculated results show that the lattice parameter, cell volume and the bond length of and dV−O are all decreased linearly as the concentration of V increases. As the pressure increases, these results are not changed. It is worth noting that the structure of Ti0.25V0.75O2 has the highest static refractive index n0, and Ti0.75V0.25O2 has high reflectivity at 20 GPa, respectively. The highest static refractive index n0 is 5.677 5, and the reflectivity value is 84.388% at 1.774 eV (698.98 nm). After discussion, it is concluded that the synthetic materials of Ti0.75V0.25O2 and Ti0.25V0.75O2 under the condition of 20 GPa maybe suitable as a high visible light reflective coating material and useful kind of high refractive index film materials for optical coatings, respectively.