Project Details
Description
This award supports fundamental theoretical research on the structural and electronic properties of insulating materials, with special emphasis on development of novel techniques for the computation and analysis of these properties. The objectives are to continue the development of accurate, efficient, robust and informative algorithms for computing the electronic structure of complex materials, and to apply these methods to study several important material systems, especially dielectric oxides.
The context of the computational work will primarily be the plane-wave pseudupotential approach to density-functional theory, with the use of ultrasoft pseudopotentials where appropriate. The novel methodologies that will be applied and developed are ones that give a local real-space picture of electronic and dielectric properties via theoretical concepts connected with Wannier functions, electric polarization, and response to electric fields.
Applications will be focused mainly on insulating oxides, either having strong potential for applications, or else having unusual dielectric properties. A primary thrust will be to study so-called 'high-K' dielectrics, i.e., insulating oxides having dielectric constants about 20 or higher that could be candidates for the next generation of microelectronics. A secondary emphasis will be on a newly discovered class of materials having enormous static dioelectric constants. While recent work by ourselves and others tends to point to an extrinsic mechanism for this enormous dielectric response, there are also anomalies associated with the lattice dielectric response that deserve further investigation. We also plan to carry forward our previous interests in wide-gap III-V semiconductors by studying screw dislocation in GaN.
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This award supports theoretical computational research on materials. The reserach will further develop novel computational techniques to better understand the electronic and structural properties of materials.
These state-of-the-art techniques will then be applied to materials having unusual electrical properties. Successful completion of this fundamental research will yield new computational methods and a better understanding of materials properties of interest to the microelectronics industry.
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Status | Finished |
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Effective start/end date | 12/15/02 → 5/31/06 |
Funding
- National Science Foundation: $315,000.00