Abstract

We present ab initio calculations of the structural, electronic structures, elastic, thermodynamic and vibrational properties of the Ir3Hf compound in the L1₂ structure. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the L1₂ structure and compared with the earlier values. The elastic constants (C₁₁, C₁₂ and C₄₄) in L1₂ phase for Ir₃Hf compound is calculated using the energy-strain method. The calculated elastic constants satisfy the mechanical stability criterion. Electronic band structures and partial and total densities of states have been derived for Ir₃Hf. The band structures show metallic character; the conductivity is mostly governed by Ir 5d states. The phonon-dispersion curves and phonon total density of states based on the linear-response method have been investigated for this compound. Temperature variations of specific heat capacity in the range of 0–1000 K are obtained using the quasi-harmonic model.