Investigating alternative gate dielectrics: A theoretical approach

We describe several applications of first-principles computational methods based on density functional theory (DFT) to the study of potential gate die lectric materials. First we investigate the stability of binary alkaline ea rth oxides in contact with Si and SiO2. In particular, we consider the case of SrO, which is important for the epitaxial growth of the SrTiO3 perovski te structure on the Si (001) surface. Then we discuss the energetics of the SrTiO3 (001) surface. We conclude with a brief discussion of the structure and electronic properties of crystalline ZrO2 and HfO2.