Abstract
In the present work, using ab-initio density-functional theory methods based on the Quantum ESPRESSO package, we have investigated the structural, elastic, electronic and optical properties of 18–electron V2FeNiGe2 and Hf2FeNiSb2 double half-Heusler alloys. The calculated elastic properties suggest a ductile behavior with metallic bonding for V2FeNiGe2 and a brittle behavior with covalent bonding for Hf2FeNiSb2. The thermodynamic properties (Debye temperature, melting temperature) are also predicted and discussed for the studied alloys. The alloys are found to be semiconducting with indirect band gaps of 0.53eV for V2FeNiGe2 and 0.47eV for Hf2FeNiSb2. We also computed and analyzed their optical properties (dielectric function, optical conductivity, refractive index, absorption index and reflectance) and our calculations suggest that both materials have high absorption coefficient and optical conductivity in the UV as well as visible region. The results make them potential candidates for the manufacture of opto-electronic devices.
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