The first-principles calculations on the CuI compound

Yuece G., Colakoglu K., Deligoez E., Ciftci Y.

6th International Conference of the Balkan-Physical-Union, İstanbul, Turkey, 22 - 26 August 2006, vol.899, pp.674 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 899
  • Doi Number: 10.1063/1.2733415
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.674
  • Gazi University Affiliated: Yes


The ab initio total energy calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B-3) and rock-salt (B-1) structures. The calculated structural parameters, elastic moduli, band structures and the phonon dispersion curves are compared with the available experimental and the other theoretical works, and generally good results obtained. We have, also, presented the pressure dependent behaviours of the elastic constants for the same compound.