Insight into the structural, electronic, optical, and elastic properties of niobium carbide.

The structural parameters, electronic, optical, and elastic properties of Niobium Carbide (NbC) compound within four different structures: rock-salt (RS), wurtzite (WZ), cesium chloride (CsCl), and Nickel Arsenide (NiAs) are examined using the Full-Potential Linearized-Augmented Plane Wave (FP-LAPW). The exchange–correlation potential (VXC) has been treated by Perdew, Burke, and Ernzerhof's generalized gradient approximation (PBE-GGA) when structural properties, transition pressure, and elastic properties are estimated. For electronic properties, in addition to (PBE-GGA), the modified Becke–Johnson (mBJ-GGA) was used for increased accuracy. Present results show that the RS of NbC is the most stable among the four examined structures with the lowest equilibrium energy. The calculated lattice constants are in good agreement with the former calculations. The elasticity and the formation energy calculations show that NbC is stable within the four studied structures. The electronic band structure calculations of NbC show that it has a metallic nature in the four considered structures. [ABSTRACT FROM AUTHOR]