Structural and Electronic Properties of Insulating Materials

9981193 Vanderbilt This renewal proposal will continue a broad-based program in computational materials theory at Rutgers, supporting fundamental research on the structural and electronic properties of insulating materials. Special emphasis will be placed on the development of novel techniques for the computation and analysis of these properties. In particular, ultrasoft pseudopotential methods will be applied to study the structural, electronic, and dielectric properties of crystalline and amorphous insulating oxides. In addition, a combination of first-principles and tight-binding methods will be used to investigate the dislocation core structure of III-V semiconductors. %%% The principal objective of this research award is to develop better computational methods to calculate the electronic and structural properties of materials using atomic-scale approaches. The principal materials of interest include insulating oxides with technological application in electronic devices and structural materials, as well III-V semiconductors. The research effort will be balanced between development of new methods, required to keep abreast of state-of-the-art methods, and application of these methods to practical problems in materials, the real motivation behind the entire effort. ***