Ab initio Study of Electronic, Structural, Thermal and Mechanical Characterization of Cadmium Chalcogenides

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Devi Prasadh P.S., B.K. Sarkar, (2017). Ab initio Study of Electronic, Structural, Thermal and Mechanical Characterization of Cadmium Chalcogenides. Mechanics, Materials Science & Engineering, Vol 9. doi:10.2412/mmse.32.38.817

Authors: Devi Prasadh PS, B.K. Sarkar

ABSTRACT. Based on Density Functional Theory, we have applied Full Potential Augmented Plane Wave plus local orbital method (FAPW+lo)to study the electronic, structural, optical, thermal and mechanical properties of some semiconducting materials. In this paper we discuss the Zinc blende, CdX (X = S, Se and Te) compounds with the full-potential linear-augmented plane wave (FP-LAPW) method within the framework of the density functional theory (DFT) for electronic, structural, thermal and mechanical properties using the WIEN2k code. For the purpose of exchange-correlation energy (Exc) determination in Kohn–Sham calculation, the standard local density approximation (LDA) formalism is utilized. Murnaghan’s equation of state (EOS) is used for volume optimization by minimizing the total energy with respect to the unit cell volume. The calculated lattice parameters and thermal parameters are in good agreement with other theoretical calculations as well as available experimental data.

Keywords: Density Functional Theory, Chalcogenides, FP-LAPW+lo.

DOI 10.2412/mmse.32.38.817

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