Semi-empirical potentials for CuI

DALGIÇ S., Gurbuz H., ÇALIŞKAN M. A., Ozgec O.

Journal of Optoelectronics and Advanced Materials, cilt.7, sa.4, ss.2059-2068, 2005 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Özet
  • Cilt numarası: 7 Sayı: 4
  • Basım Tarihi: 2005
  • Dergi Adı: Journal of Optoelectronics and Advanced Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2059-2068
  • Anahtar Kelimeler: CuI, Semi-empirical potentials, Structure
  • Trakya Üniversitesi Adresli: Evet

Özet

We have investigated the prospects for developing semi-empirical model potentials for use in the studies of structural properties of CuI with integral equation theories. The point of view adopted requires that only short range two atom and three atom interactions appear. A three-body potential of Tersoff has been tasted with the hypernetted chain integral equation by calculating the pair correlation function for CuI at 710 K. The two-body and three-body Kohen -Tully-Stillinger empirical interatomic potential has been applied. The structural results of liquid Cul have been compared with experiment and those obtained by rigid ion potentials.