EMPIRICAL CALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN RUTILE TiO< sub>2
金红石结构TiO2晶体点缺陷形成能的经验途径计算

The shell model parameters and interionic non-Coulombic potential parameters in rutile TiO2 are determined by empirical parameterization, i.e.,by fit ting models to the structural and macroscopic data such as lattice formation ene rgies, dielectric constants and elastic constants. In terms of these obtained pa rameters the formation energies of point defects are calculated. It is shown tha t Schottky defect is the intrinsic defect in rutile TiO2.