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

We hereby discuss the structural stability of Fe2CrSb 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 Fe2CrSb 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 Cu2MnAl-type L-21 phase as the stable one. This compound has a half-metallic ferromagnetic character with an integer magnetic moment of 3 mu B, 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 Fe2CrSb can work at low as well as high temperature thermoelectric devices operations.