Electronic-structure calculation of 3d transition-metal point defects in silicon.

Beeler F., Andersen O.K., Scheffler M.

The states of lowest energy have been calculated for iron-group (3d) transition-metal impurities in silicon. The donor and acceptor levels reproduce all experimentally observed transitions and trends. The theory predicts that the ground states of the early 3d interstitials and late 3d substitutionals have low spin. This is in conflict with the generally accepted model of Ludwig and Woodbury, if applied to these impurities, but not with existing experiments.

Microscopic Identification of Electronic Defects in Semiconductors Editor(s): Johnson, N.M.; Bishop, S.G.; Watkins, G.D. Pittsburgh, PA, USA: Mater. Res. Soc, 1985. p.129-35 of xv+604 pp. 19 refs. Conference: San Francisco, CA, USA, 15-18 April 1985 Sponsor(s): Mater. Res. Soc ISBN: 0-931837-11-1.

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