ABSTRACT The electronic and elastic properties of SrZnPF and BaZnSbF compounds were calculated using the full potential augmented plane waves method (FP-APW) implemented in the WIEN2K suite of programs. These compounds have ZrCuSiAs-type structure and materials of this type are of interest for their electronic and optical properties. The band structure, density of states (DOS) and partial density of states (PDOS) for these systems were computed. The SrZnPF material is found to be a direct band gap semiconductor with a band gap of about 1.06 eV while the BaZnSbF compound is predicted to be semi-metallic. The elastic constants were determined from a linear fit of the calculated stress-strain function according to Hooke’s law. From the elastic constants, the bulk modulus (B), shear modulus (G), Young’s modulus (Y), Poisson’s ratio (σ), compressibility (β) and the anisotropy factor (A) for these compounds were calculated in the framework of the Voigt-Reuss-Hill approximation.
Buy this Article
|