Algerian Journal of Sciences
Volume 2, Numéro 1, Pages 50-62
2025-09-30
Chemical Bonding In Cualx2 With X= S, Se And Te Chalcopyrites Based On Structural Elastic And Electronic Properties
Authors : Medkour Youcef . Djeghloul Fatima Zahra . Kheloufi Slimane . Saoudi Amer . Reffas Mounir . Haddadi Khelifa . Messalti Abdelghafour Said .
Abstract
We report on results of first principle calculations on CuAlX2 (X=S, Se and Te) chalcopyrites. Up to 10 GPa, the pressure effect on the lattice parameters (a, c and v) were discussed, the linear compressibility of a, c axes and the bond strength between the nearest neighbors of Al-X and Cu-X were studied. Elastic constants Cij for single crystal; the deduced parameters bulk modulus B, shear modulus G, Young modulus E and the compressibility coefficients χa, χc, χv for polycrystalline aggregate were presented. Bonding nature and bonds strength were discussed based on two points of view. Firstly, from the pressure effect on the structural parameters and the relative change of the bonds length. Secondly, from the electronic aspect based on the partial densities of states and the electronic charge distribution.
Keywords
Chalcopyrites, ; Chemical bonding, ; Structural properties, ; Elastic moduli.
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