The structural properties of transition metal hydrogen complexes in silicon

A. Resende ^* and R. Jones
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

A first-principles spin-polarised local density functional cluster method is used to explore the structural and vibrational properties of several substitutional transition-metal impurities complexed with hydrogen.