Strain-Dependent Structural and Electronic Properties of NbC Using First-Principles Calculations

In this work, a thorough study of the strain-dependent structural and electronic features of NbC in the bulk and surface (001) planes is calculated by ab initio method. First, NbC is optimized in the bulk, its hardness is high, and its electrical conductivity is high, which means that it is metallic. On calculating the mechanical features of bulk NbC by studying various types of moduli and elastic constants, the hardness of the material is revealed. Further study of the surface of NbC in the (001) plane is performed. In a similar way, calculating the mechanical properties of the surface becomes soft, which makes the material flexible. With this, the material can be used in the application of on/off switches in thermoelectrics.