Theory of Electronic States and Formations Energies of Defect Complexes, Interstitial Defects, and Crystal Growth in Semiconductors
Abstract
The first version of an ab-initio molecular dynamics computer code can simulate the motion of atoms at a surface and in the bulk of a semiconductor. Newton's equation for the nuclei, F = ma is combined with the Schrodinger equation for the electrons, HPsi=EPsi, to obtain a uniform picture of a covalent system dynamical properties. This document will list some of the performed simulations. A tight-binding method is developed with tight binding matrix elements calculated entirely from first principles. No fitting to experiment of any quantities is needed or done. This tight binding Hamiltonian will calculate the electronic structure of the material. The electronic structure theory is based on the local density approximation (LDA), with no adjustable parameters. The use of approximations is essential to having a method which is fast enough to be useful for simulation of medium and large size systems. Where possible, the results are compared to experimental data and find agreement consistent with the LDA. (jhd)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1989
- Accession Number
- ADA224069
Entities
People
- O. F. Sankey
Organizations
- Arizona State University