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Open Access First-principle investigations of structural, electronic and thermodynamic properties of CdS1–x Se x ternary alloys: (0.0 x 1.0)

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The structural, electronic, the electron (hole) and valence effective masses and thermodynamic properties of binary II–VI semi-conducteurs CdS, CdSe and their ternary alloy CdS1–x Se x in B3 (zinc-blende) phase are investigated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory (DFT). The exchange and correlation energy are described in the generalized gradient approximation (GGA) and local density approximation (LDA). The calculated results are in good agreement with other theoretical and experimental results.

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Keywords: ELECTRONIC AND EFFECTIVE MASSES PROPERTIES; FP-LMTO METHOD; STRUCTURAL PROPERTIES; TERNARY ALLOY; THERMODYNAMIC PROPERTIES

Document Type: Research Article

Publication date: December 1, 2014

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