Hostname: page-component-788cddb947-wgjn4 Total loading time: 0 Render date: 2024-10-19T16:32:21.409Z Has data issue: false hasContentIssue false
  • English
  • Français

Extracting Information from a Supercell Calculation

Published online by Cambridge University Press:  15 February 2011

W. A. Harrison
W. A. Harrison*
Affiliation:
Applied Physics Department, Stanford University, Stanford, CA 94305–4085, and MS B221, Los Alamos National Laboratory, Los Alamos, NM 87545, harrison@ee.stanford.edu
Get access

Abstract

A number of corrections must be made to a first-principles defect supercell calculation if the results are to be of use in calculating properties of isolated defects. These are illustrated for a tetrahedral self-interstitial in silicon, which places two electrons in the conduction band. One correction arises from the familiar Coulomb enhancement of the gap relative to local-density-approximation (LDA) calculations. The second is for the capture of these electrons in a double donor state. The third arises from the extra kinetic energy of the electrons due to their partial filling of the conduction band for a finite-sized supercell. The fourth is the partial occupation of the defect resonance, lowering the kinetic energy but increasing the Coulomb energy. A model is introduced which allows estimates of each of these corrections, with parameters which can be tuned to LDA supercell calculations. It allows then prediction of a wide range of properties dependent upon the defect in question.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 469: Symposium E – Defects and Diffusion in Silicon Processing , 1997 , 211
Copyright
Copyright © Materials Research Society 1997

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Harrison, W. A., Electronic Structure and the Properties of Solids, Freeman, W. H., (San Francisco, 1980); reprinted by Dover (New York, 1989), p. 252. Revised parameters are given inGoogle Scholar
Harrison, W. A., Phys. Rev. B 24, 5835 (1981), and used here.Google Scholar
2. Harrison, W. A., Phys. Rev. B31, 2121 (1985).Google Scholar
3. Harrison, W. A. and Wills, John M., Proceedings of the 23rd International Conference on the Physics of Semiconductors, Berlin, July 22–26, 1996., Ed. by Scheffler, M. and Zimmermann, R. (World Scientific, Singapore, 1996), p. 2597.Google Scholar
4. Bar-Yam, Y. and Joannopoulos, J. D., Phys. Rev. B 20, 2216 (1984).Google Scholar
5. Wills, John M. and Harrison, W. A., Phys. Rev. B28, 4363 (1983).Google Scholar