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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, [email protected]
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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

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References

REFERENCES

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