Electronic Structure and Optical Properties of HfxTi1-xO2 Calculated From First Principles
HfxTi1-xO2电子结构与光学性质的第一性原理研究

The geometry, electronic structure and optical properties of pure and Hf substitute Ti in rutile-phase TiO2 were studied by using the plane-wave ultra-soft pseudo-potential method based on the density functional theory. The calculations show that all the compounds of HfxTi1-xO2 are indirect band gap semiconductors. The values of band gap for HfxTi1-xO2 are bigger than that for pure TiO2. The optical static dielectric constants decreased with Hf substituting for Ti in TiO2 which are still larger than that of silicon dioxide and meet the requirements on high k materials microelectronics industry.