Structural, electronic, elastic, phonon and thermoelectric properties of Heusler-structured intermetallic HfCu2In: Using density functional theory

Abstract

Structural, electronic, elastic, vibrational and thermoelectric properties of HfCu2In Heusler-structured intermetallic compound in MnCu2Al-type structure with space group Fm-3m has been studied by using ab-initio density functional theory for the first time. The calculated band structure shows the metallic nature of the compound. HfCu2In is ductile which was affirmed by the computed values of the Poisson's ratio, Cauchy's pressure and Pugh's ratio. Thermoelectric properties such as electrical conductivity, Seebeck-coefficient, electronic thermal conductivity and power factor are measured with the BoltzTrap software. The calculated phonon dispersion curve contains positive frequencies in all symmetric directions in the first Brillouin zone, indicating the dynamical stability of the compound in a cubic MnCu2Al-type structure. Furthermore, near the zone center, Raman and infrared phonon modes for alloy have been explored, indicating that the estimated phonon spectra are accurate. The present calculated results are compared with those of the other Heusler alloys of a similar type.