Ab initio simulation of polyamorphic phase transition in hydrogenated silicon

Durandurdu M.

PHYSICAL REVIEW B, cilt.73, sa.3, 2006 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 73 Sayı: 3
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1103/physrevb.73.035209
  • Dergi Adı: PHYSICAL REVIEW B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül Üniversitesi Adresli: Hayır

Özet

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.