Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study

We hereby discuss the structural stability of Fe 2 CrSb via energetic considerations, phonon dynamics and mechanical aspects. Later, the electronic, magnetic and thermoelectric properties are discussed in order to reach out the possible explanations of the observed half-metallic bandgap and other physical properties. Phonon dispersion of Fe 2 CrSb with positive-only frequencies accompanied by the observed elastic parameters indicate the dynamic stability and mechaneablity of this alloy. The relaxed and optimized structural calculations predict the ferromagnetic Cu 2 MnAl-type L 21 phase as the stable one. This compound has a half-metallic ferromagnetic character with an integer magnetic moment of 3 μB, which is in good agreement with the Slater–Pauling (SP) rule. Finally, we have pronounced the thermoelectric performance against the temperature range of 50–800 K using Boltzman transport theory. The room temperature Figure of merit (0.54) reaches to maximum of 0.67 at 800 K, indicating that Fe 2 CrSb can work at low as well as high temperature thermoelectric devices operations.