First-principles calculations of the electronic and optical properties of In6S7 compound

The electronic structure and the optical properties of In6S7 crystal are calculated by the first-principles full-potential linearized augmented plane wave method (FP-LAPW) using density functional theory (DFT) in its generalized gradient approximation (GGA). The calculated band structure shows that...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2009-02, Vol.404 (2), p.194-198
Main Authors: BEN ABDALLAH, H, BENNACEUR, R
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Physics
Semiconductor compounds
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Summary:The electronic structure and the optical properties of In6S7 crystal are calculated by the first-principles full-potential linearized augmented plane wave method (FP-LAPW) using density functional theory (DFT) in its generalized gradient approximation (GGA). The calculated band structure shows that the In6S7 is a semiconductor with a direct band gap in good agreement with experimental studies. Furthermore, the dielectric tensor and the optical properties, such as absorption coefficient, refractive index, extinction coefficient, energy-loss spectrum and reflectivity, are derived and analyzed in the study.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2008.10.038