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Electronic and Magnetic Properties of Interstitial 3d Impurities in Silicon

Published online by Cambridge University Press:  28 February 2011

H. Katayama-Yoshida  and
Alex Zunger
H. Katayama-Yoshida
Affiliation:
Solar Energy Research Institute, Golden, CO 80401
Alex Zunger
Affiliation:
Solar Energy Research Institute, Golden, CO 80401
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Abstract

Self-consistent spin-unrestricted all-electron Green's function calculations are reported for the first time for a series of interstitial 3d impurities in silicon. The calculations, performed within the selfinteraction- corrected local-spin-density fromalism show: (i) not all 3d impurities follow Hund's rule: Tio, Ti−, Vo, V+ and Co2+ have a low-spin ground state, (ii) the angular momentum part gL of g-value is quenched due to p-d hybridization effects, (iii) covalency explains also the chemical trends in the central hyperfine coupling constants, (iii) chemical trends in donor andacceptor transitions are reproduced and are consistent with a high-spin to lowspin transition at the low-Z end and high-Z end of the 3d series, (iv) A number of predictions are offered.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 46: Symposium B – Microscopic Identification of Electronic Defects in Semiconductors , 1985 , 111
Copyright
Copyright © Materials Research Society 1985

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References

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