Electronic-structure calculation of 3d and 4d transition-metal point defects in silicon.

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

Reports spin-unrestricted self-consistent LMTO Green-function calculations of the electronic and magnetic structure of 3d and 4d transition-metal impurities in crystalline silicon. Both defects sites of tetrahedral symmetry are considered. The early interstitial and late future experimental studies. In the case of 4d impurities the e and t2 states are more delocalized and, as a consequence, the e-t2 splitting is found to be even larger than that of the 3d ions. Therefore all 4d ions in silicon are predicted to have low-spin ground states.

18th International Conference on the Physics of Semiconductors Editor(s): Engstrom, O. Singapore: World Scientific, 1987. p.875-8 vol.2 of 2 vol..

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