The electronic properties of transition metal
hydrogen complexes in silicon

R. Jones^* and A. Resende
Department of Physics, The University of Exeter, Exeter, EX4 4QL, United Kingdom

S. Öberg^**
Department of Mathematics, University of Luleå, Luleå, S95 187, Sweden

P. R. Briddon
Department of Physics, The University of Newcastle upon Tyne,
Newcastle upon Tyne, NE1 7RU, United Kingdom

^* EPSRC and the ENDEASD network are thanked for computer time and financial support respectively.
^** Financially support by NFR and TFR, and computer support by PDC at KTH in Sweden are gratefully acknowledged.

Abstract

The electrical levels of various combinations of transition metal-H_n defects in Si are calculated using spin-polarised local density functional cluster theory with an empirical correction. The shifts of these levels with H can be understood through a displacement and splitting of the gap t₂ manifold of states due to the impurity. Passive defects are identified.