Density Functional Theory Study of the Mechanical and Electronic Properties of Rutile TiO2: A Computer Simulation

In this paper, we investigate the structural, electronic and elastic properties of rutile using the ultra-soft pseudo-potential scheme in the framework of density functional theory, together with the generalized gradient approximation. The calculated lattice constants and elastic constants are generally consistent with the other results. Our aim is twofold. First, density functional theory is a fine theory that can obtain reliable results. Second, rutile can be used in the modern industry, thus it should be carefully investigated. The elastic constants dependences on pressure are calculated. It is found that rutile is stable in the pressure range of 0-20Gpa. The anisotropy of this compound increases with applied pressure. Besides, the analysis of band structure is also given. The calculated band structure shows that rutile belongs to direct-forbidden-gap semiconductors.