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First-principles calculation has led to significant discoveries in materialsscience. Half heusler (HH) alloys, which are potential thermoelectric materialshave demonstrated significant improvements in thermoelectric performance owingto their thermal stability, mechanical strength, and moderate ZT. Using DensityFunctional Theory (DFT), the structural, mechanical, electronic, and latticedynamical properties of cubic Half Heusler alloys ZrCoY (Y=Sb, Bi) have beeninvestigated. The unknown exchange-correlation functional is approximated usingthe generalized gradient approximation (GGA) pseudopotential plane-waveapproach. The structural parameters, that is, equilibrium lattice constant,elastic constants, and their derivatives are consistent with reportedexperimental and theoretical studies where available. Mechanical propertiessuch as anisotropy factor A, shear modulus G, bulk modulus B, Youngs modulus E,and Poisons ratio n, are calculated using the Voigt-Reuss-Hill average approachbased on elastic constants. The Debyes temperature, as well as longitudinal andtransverse sound velocities, are predicted from elastic constants at GGA-PBEand GW approximations. The study of elastic constants showed that the compoundsare mechanically stable, and the phonon dispersion study showed that they aredynamically stable as well. The ductility and anisotropic nature of thecompounds are confirmed by the elastic constants and mechanical properties.

First Principles Study of the Structural, Mechanical, Electronic, and Lattice Dynamical Properties of the Half-Heusler Alloys ZrCoY (Y=Sb, Bi )