Ab initio simulation of polyamorphic phase transition in hydrogenated silicon

Durandurdu M.

PHYSICAL REVIEW B, vol.73, no.3, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 73 Issue: 3
  • Publication Date: 2006
  • Doi Number: 10.1103/physrevb.73.035209
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül University Affiliated: No


We study the pressure-induced phase transition of a hydrogenated amorphous silicon model with a void, using a constant pressure ab initio technique within the generalized gradient approximation. With the application of pressure, the 223 atom model of hydrogenated amorphous silicon with a 5-atom void undergoes a first order phase transition from a semiconducting low density amorphous state to a metallic high density amorphous state with a discontinuous volume change of about 16%. The transition is accompanied by a coordination change from fourfold to about sixfold.