Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc)

Abstract

The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. The optimized lattice constant (a₀), bulk modulus (B) and the elastic constants (C_ij) are evaluated. The results are in a good agreement with the available experimental and theoretical data in the literature. Electronic band structures and densities of states have been derived for these compounds. The present band structure calculations indicate that the phases of caesium-chloride HfX (X = Rh, Ru and Tc) compounds are metals. Phonon dispersion curves and their corresponding total and projected density of states have been obtained using the direct method. The phonon spectra suggest that these compounds are dynamically stable in the caesium-chloride phase.

Keywords:

• Ab initio
• electronic band structure
• DFT
• elastic constants
• phonon