Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin.

Density functional theory calculation have been implemented to investigate the structural, electronic properties of both Fe2NbIn full Heusler compound and FeNbIn half Heusler compound, by using Quantum-Espresso package. Calculations have been performed using generalized gradient approximation (GGA) method. Structure has been optimized with different parameters and deduced lattice constant. Heusler alloys are found to be stable and exhibit a metallic structure. Full Heusler Fe2NbIn has a small band gap and thus could be a candidate for thermoelectric applications. Large density of states near Fermi level makes these materials interesting for thermoelectric applications. [ABSTRACT FROM AUTHOR]