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We explore the structural, electronic, mechanical and thermoelectricproperties of a new half Heusler compound, HfPtPb which is all metallic heavyelement and has been recently been proposed to be stable [Nature Chem 7 (2015)308]. In the present work, we employ density functional theory andsemiclassical Boltzmann transport equations with constant relaxation timeapproximation. The mechanical properties such as Shear modulus, Young modulus,elastic constants, Poisson ratio, and shear anisotropy factor are investigated.The elastic and phonon properties reveal that this compound is mechanically anddynamically stable. Pugh and Frantsevich ratio demonstrates the ductilebehavior and Shear anisotropic factor reflects the anisotropic nature ofHfPtPb. The calculation of band structure predicts that this compound issemiconductor in nature with band gap 0.86 eV. The thermoelectric transportparameters such as Seebeck coefficient, electrical conductivity, and electronicthermal conductivity and lattice thermal conductivity have been calculated as afunction of temperature. The highest value of Seebeck coefficient is obtainedfor n-type doping at optimal carrier concentration. We predict the maximumvalue of the figure of merit 0.25 at 1000 K. Our investigation suggests thatthis material is n-type semiconductor.

Pursuit of thermoelectric properties in a novel Half Heusler compound: HfPtPb