Accession Number:

ADA224069

Title:

Theory of Electronic States and Formations Energies of Defect Complexes, Interstitial Defects, and Crystal Growth in Semiconductors

Descriptive Note:

Annual letter rept. Oct 1988-Oct 1989,

Corporate Author:

ARIZONA STATE UNIV TEMPE

Personal Author(s):

Report Date:

1989-10-01

Pagination or Media Count:

25.0

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. Newtons equation for the nuclei, F ma is combined with the Schrodinger equation for the electrons, HPsiEPsi, 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

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE