This paper is developed to demonstrate a comparative study of the structural and electronic properties of titanium dioxide in its anatase phase TiO2. For such study, it was used the method of first principles (ab initio), based on the formalism of the Density Functional Theory DFT. The first step was to optimize the reproduction of the structure, and then make energy calculations as a function of the cell volume, these values were adjusted to the Birch-Murnaghan equation obtaining cell parameters which are compared with respect to the data reported in the scientific literature and proceed to detail the electronic properties from the band structure and density of states
Tópico:
Advanced Physical and Chemical Molecular Interactions