A first principles study of iron doping in Ni2CoGa magnetic shape memory alloy

First principles calculations have been performed for the Ni2Co1-xFexGa Heusler compound in order to investigate the nature of structural instability and the effect of iron doping in enhancing the magneto-structural properties. Calculations show that the origin of structural instability is based on the Jahn-Teller mechanism. Based on the obtained results, the structural instability decreases by iron doping, nevertheless, it is expected that the structural phase transition temperature be always higher than the room temperature. Also, the results show that iron doping enhances the Curie temperature by enhancing the exchange interactions in these compounds. These suggest that the iron doping improves the overall magneto-mechanical properties of the Ni2CoGa Heusler compound.