Annual Report to Electronics Division, Office of Naval Research on Contract N00014-91-J-1126 for 1 November - 31 October 1991 (Texas A&M university)
Abstract
A first-principles computer program was completed for calculations of surface properties of semiconductors, and of the interaction of a scanning- tunneling-microscopy tip with a semiconductor surface. We plan to use this program in studies of surface adsorption and diffusion, of the theoretical interpretation of STM, and of atomic manipulation with a STM tip. Since it involves state-of-the-art methods (norm-conserving pseudopotentials, conjugate-gradient techniques, etc.) and consists of 3340 lines of original code, writing it was a nontrivial task. Using a completely independent first-principles program for clusters. We generated first-principles-based models for molecular dynamics computer simulations that are more reliable than the models we used in the past. These new models consist of a third-neighbor tight-binding Hamiltonian and a three-body potential, with parameters fitted to the first-principles cluster calculations.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 31, 1991
- Accession Number
- ADA252431
Entities
People
- Roland E. Allen
Organizations
- Texas A&M University