Band structure modifications of Ni3Al caused by the introduction of an interstitial carbon atom

The importance of using theoretical methods for first principles calculations to have a better understanding of new material properties gives a detailed study on the properties of the ground state. In the present paper a study was carried out on the effects of a carbon atom inserted into the Ni3Al structure changing its crystalline FCC to a perovskite structure in the form of Ni3AlC. Initially, we show the equilibrium volume of the two composites where there is a good agreement with the experimental value. In addition, we point out a magnetic structure where we find low magnetization in the composite Ni3AlC and reveal an appreciable magnetization in the composite Ni3Al. In order to obtain the results above we used the first-principles method: the Linearized Augmented Plane Wave (LAPW) method within the Generalized Gradient Approximation (GGA). Besides, we carried out a comparison with the experimental results presented in the literature, which showed reasonable agreement between theory and experiment.