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- Title
Ab initio vibrational and dielectric properties of chalcopyrite CuInS <sub>... </sub>2.
- Authors
Eryigit, R.; Parlak, C.
- Abstract
: 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.
- Subjects
CHALCOPYRITE; DIELECTRICS; PHONONS; VIBRATIONAL spectra; NONMETALLIC minerals; QUANTUM perturbations
- Publication
European Physical Journal B: Condensed Matter, 2003, Vol 33, Issue 3, p251
- ISSN
1434-6028
- Publication type
Article
- DOI
10.1140/epjb/e2003-00163-x