First-principles study of electronic and thermoelectric properties of NiYAs half-Heusler compound

In the present work we have investigated the electronic and thermoelectric properties of NiYAs half-Heusler (HH) compound. The calculations have been performed by the means of density functional theory (DFT). The calculated electronic properties show the semiconducting nature of NiYAs HH compound in cubic MgAgAs-phase. Thermoelectric properties such as electrical conductivity (σ/τ), Seebeck coefficient (S), and figure of merit (zT) were calculated and these parameters show that NiYAs is a potential material for thermoelectric applications. (author)