Bulk and Surface Structural Properties of Materials

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9613648 Vanderbilt The proposed research program in this grant consists of (1) development of accurate, efficient and robust computational algorithms capable of treating large system sizes needed for a realistic computer modeling of materials and (2) to apply these methods to study several important material systems, especially oxides and their surfaces and interfaces. The primary computational tool will be plane-wave pseudopotential approach to density-functional theory, but a tight-binding, linear-scaling method will also be used. "Ultrasoft" pseudopotential methods will be used to study the defect structures and electronic states at TiO2 surfaces and Si:SiO2 interfaces. %%% The research in this grant is partly to develop sophisticated but fast ways of using computers to calculate properties of materials. The principal applications are to understand the structure of defects at surfaces and interfaces in oxides. An important long range goal is also to understand the relationship between ferroelectricity and surface structure. ***