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Theoretical Investigation of the Jahn-Teller Vibronic 1E ⊗ ɛ State in the Neutral Vacancy of Silicon

Published online by Cambridge University Press:  25 February 2011

J. C. Malvido ,
P. V. Madhavan  and
J. L. Whitten
J. C. Malvido
Affiliation:
375-4H South End Avenue, New York, NY 10280
P. V. Madhavan
Affiliation:
Department of Chemistry, State University of New York at Stony Brook, Stony Brook, NY 11794
J. L. Whitten
Affiliation:
Department of Chemistry, State University of New York at Stony Brook, Stony Brook, NY 11794
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Abstract

A method for constructing Jahn-Teller coupled vibronic states is developed by projecting distorted electronic eigenstates onto undistorted states and, with the aid of irreducible tensor methods, the force constants can be identified with reduced matrix elements of the normal mode expansion of the vibrational Hamiltonian. A scheme is then realized for estimating the force constants as well as the total vibronic energy from the calculated energie of the distorted electronic states. An application of the method to the 1 E ⊗E vibronic state of the neutral silicon vacancy is presented as an illustration

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 253
Copyright
Copyright © Materials Research Society 1986

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References

REFERENCES

1. Jahn, H. A. and Teller, E., Proc. Roy. Soc. A 161, 220 (1937).Google Scholar
2. Griffith, J. S. in “The Irreducible Tensor Method for Molecular Symmetry Groups” (Prentice-Hall, Englewood Cliffs, New Jersey, 1962).Google Scholar
3. Malvido, J. C. and Whitten, J. L., Phys. Rev. B 26, 4458 (1982).Google Scholar