Elastic and thermodynamic properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds: An ab initio FP-LAPW study

F. Zerarga^*1,2, A. Bouhemadou³, D. Allali^4,5 and A. Bedjaoui³

¹ University Abderrahmane Mira, Department of Physics, Bejaia, 06000, Algeria.

² Research Unit on Emerging Materials (RUEM), University of Setif 1, 19000, Algeria.

³ Laboratory for Developing New Materials and their Characterization, University of Setif 1, Setif, 19000, Algeria.

⁴ Physics and Chemistry of Materials Lab, University Mohamed Boudiaf, Department of Physics, M'sila, 28000, Algeria.

⁵ Faculté´ de technologie, Université´ Mohamed Boudiaf, M'sila, B.P 166 Ichbilia, M'sila, 28000, Algeria.

^*Corresponding author: Fares ZERARGA (zerargafares@yahoo.fr)

ABSTRACT

The structural, elastic and thermodynamic properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds were investigated through ab initio full-potential linearized augmented plane wave calculations. Calculated structural parameters, including the lattice constant (a), bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) and generalized gradient approximations (GGA) are in good agreement with the available experimental and theoretical data. The single crystal elastic constants were numerically estimated using total energy-strain approach with two different sets of distortions. The polycrystalline aggregate elastic parameters were calculated from the single crystal elastic constants via the Voigt–Reuss–Hill approximations. Mechanical stability, sound velocities, ductility/brittleness, elastic anisotropy, Debye temperature and pressure dependence of the elastic constants of the title compounds were also assessed. Temperature dependences of the lattice parameter, bulk modulus, volume thermal expansion coefficient, isochoric and isobaric heat capacity and Debye temperature in a wide temperature interval at some different fixed pressures were predicted through the quasi-harmonic Debye model.

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