The calculation of doped vanadium dioxide thin films

The vanadium oxide thin films are prepared on zinc selenide by DC magnet sputtering method. The components are gotten using The X-ray photoelectron spectroscopy (XPS). It's phase transition temperature can be changed by doping. Utilizing the Castep program package of the Material Studio simulation tool, based on local density function approximation and pseudopotential method, optimization for the geometric structure of vanadium dioxides is accomplished with the BFGS calculate way. The phase transition temperature of the vanadium oxide thin films doped with Cr and Al is higher; and doped with W and F is lower.