Elastic and electronic properties of ScMn2 from first-principles calculations

Elastic and electronic properties of the ScMn2 phase were investigated by means of first-principles calculations within the framework of density functional theory. The obtained structural parameter was in good agreement with the available experimental value, and the structural stability was also studied from the energetic point of view. The five independent single-crystal elastic constants were calculated, showing that the ScMn2 phase was mechanically stable structure. Then the polycrystalline elastic parameters such as bulk modulus B, Young's modulus E, shear modulus G and Poisson's ratio ν for ScMn2 phase were gained by the Voigt-Reuss-Hill (VRH) approximation. The ductility of ScMn2 phase was analyzed, and then the elastic anisotropy was also further discussed in details. Finally, electronic structure was investigated in order to get deeper insight into the underlying mechanism of the stability and elastic properties of ScMn2.