Accession Number:

ADA537954

Title:

Energetic, Vibrational and Electronic Properties of Silicon Using a Nonorthogonal Tight-Binding Model

Descriptive Note:

Journal article

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC CENTER FOR COMPUTATIONAL MATERIALS SCIENCE

Report Date:

2000-08-15

Pagination or Media Count:

12.0

Abstract:

We present calculations of energetic, electronic, and vibrational properties of silicon using a nonorthogonal tight-binding TB model derived to fit accurately first-principles calculations. Although it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. These include phonon frequencies at high-symmetry points, bulk point defects such as vacancies and interstitials, and surface reconstructions. The TB parametrization reproduces experimental measurements and ab initio calculations well, indicating that it describes faithfully the underlying physics of bonding in silicon. We apply this model to the study of finite temperature vibrational properties of crystalline silicon and the electronic structure of amorphous systems that are too large to be practically simulated with ab initio methods.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Numerical Mathematics
  • Theoretical Mathematics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE