https://doi.org/10.1140/epjb/e2003-00163-x
Ab initio vibrational and dielectric properties of chalcopyrite CuInS2
1
Department of Engineering Physics, Hacettepe
University, Ankara, Turkey
2
Department of Physics, Abant Izzet Baysal University,
Bolu, Turkey
Corresponding author: a resul@ibu.edu.tr
Received:
12
December
2002
Revised:
17
March
2003
Published online:
20
June
2003
We have performed a first-principles study of structural, dynamical, and dielectric properties of the chalcopyrite semiconductor CuInS2. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Born effective charge tensors, dielectric permitivity tensors, the phonon frequencies at the Brillouin zone center and mode oscillator strengths are calculated using density functional perturbation theory. The calculated properties agree with infrared and Raman measurements.
PACS: 63.20.Dj – Phonon states and bands, normal modes, and phonon dispersion / 77.22.Ch – Permittivity (dielectric function) / 78.30.Hv – Other nonmetallic inorganics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
