Atomic transport properties in barium oxide using a Tersoff potential

DALGIÇ S., Ozgec O.

Journal of Optoelectronics and Advanced Materials, cilt.9, sa.6, ss.1715-1718, 2007 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Özet
  • Cilt numarası: 9 Sayı: 6
  • Basım Tarihi: 2007
  • Dergi Adı: Journal of Optoelectronics and Advanced Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1715-1718
  • Anahtar Kelimeler: BaO, Diffusion coefficients, Semi-empirical potentials, Tersoff potential
  • Trakya Üniversitesi Adresli: Evet

Özet

We present a theoretical study of transport properties in barium oxide, by a three body potential of Tersoff. The structural properties are also predicted by Variational Hypernetted Chain (VMHNC) liquid state theory. The dynamic and atomic transport properties of BaO have been studied with the viscoelastic model approximation to compute both single-particle and collective time-dependent properties. The mean-square displacement, the velocity autocorrelation function and the intermediate scattering functions have calculated and then used to compute the diffusion constant at different temperatures. There are no experimental values of the diffusion coefficients for BaO, but the values calculated our results by several independent routes are mutually consistent. For comparison, the calculations are also performed using the rigid ion model potentials.