Ab initio total energy calculations of the optical properties of the CdSnP2 ternary pnictide semiconductor
DOI: 10.1016/j.chemphys.2003.11.009
Title: Ab initio total energy calculations of the optical properties of the CdSnP2 ternary pnictide semiconductor
Journal Title: Chemical Physics
Volume: 298
Publication Date: 8 March 2004
Start Page: 135
End Page: 140
Published online: online 10 December 2003
ISSN: 0301-0104
Affiliations:

  • a CMSL, Département de Physique, Faculté des Sciences, Université de Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algérie

  • b Centre de Calcul et de Modélisation de Lens, Université d’Artois, Lens SP18, France
  • Abstract: cal properties of a ternary CdSnP2 semiconductor have been studied in the chalcopyrite structure using the full potential augmented plane wave plus local orbital method (FPAPW + lo). First, we present the main features of the structural and electronic properties of this compound, where the electronic band structure shows that the fundamental energy gap is direct at the centre of the Brillouin zone. The contribution of the different bands were analysed from the total and partial density of states curves. Moreover, our calculated optical properties suggest that there is an anisotropic optical conductivity of this crystal along both principal directions E⊥c axis and E∥c axis. The different direct interband transitions have been determined from the imaginary part of the dielectric function.
    Accepted: 12 November 2003
    Received: 1 July 2003
    Tel: +213-048542604
    Fax: +213-048569546
    Email: chikersba@yahoo.fr

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