E. Kim et al 1997 Europhys. Lett. 40 147 doi:10.1209/epl/i1997-00437-y
E. Kim1, Y. H. Lee1, H. J. Lee1 and Y. G. Hwang2
Show affiliationsWe generate amorphous Si1 − xGex alloys for various Ge compositions by the simulated quenching method using the first-principles molecular-dynamics approach. We find that dangling bonds at Ge sites dominate the local defect structures in a wide range of Ge compositions of x ≥ 0.15, although their backbonding states change with Ge composition. This is due to the minimization of strain energy by having dangling bonds at Ge sites in the network. By postulating that only dangling bonds contribute to the g-value, the calculated g-values are in excellent agreement with the observed ones.
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 2 (15 October 1997)
Received 30 April 1997, accepted for publication 9 September 1997, in final form 9 September 1997
E. Kim et al 1997 Europhys. Lett. 40 147
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