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The ab-initio calculations are performed to examine the structural, mechanical and electronic properties of the half-Heusler compound HfNiSn. In this study, the density functional theory (DFT) method with generalised gradient approximation (GGA) are used to perform ab-initio calculations. It was confirmed that the compound are stable mechanically and exhibit ferromagnetic states.
The electronic band structure also shows that HfNiSn is a promising material for high temperature thermoelectric applications due to its good thermal stability and semiconductor-like electrical properties. The calculated electronic band structure and the total electronic density of states indicated a non-magnetic semiconducting behavior.
Directional dependencies of the Young’s and shear moduli were investigated using elastic constants. The calculated mechanical properties predicted an anisotropic behavior of the compound in their stable phase.
