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Electronic Structure of Li-Impurities in ZnSe.

Published online by Cambridge University Press:  25 February 2011

T. Oguchi
Affiliation:
National Research Institute for Metals, Nakameguro, Meguro-ku, Tokyo 153, Japan
T. Sasaki
Affiliation:
National Research Institute for Metals, Nakameguro, Meguro-ku, Tokyo 153, Japan
H. Katayama-Yoshida
Affiliation:
Department of Physics, Tohoku University, Aramaki-Aoba, Sendai 980, Japan.
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Abstract

Electronic properties of ZnSe with a Li impurity are investigated with use of the local-density-functional approach. The electronic structures are calculated for different impurity sites by taking the neighboring lattice relaxation into account. By comparing their total energies, the stability of the Li impurity in ZnSe is discussed. It is proposed that the Li impurity at the substitutional Zn site might be unstable to the tetrahedral interstitial site with an ionization of Li and a vacancy at the Zn site.

Type
Research Article
Copyright
Copyright © Materials Research Society 1990

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References

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