Ab Initio Study on the Electronic Structure of Half-Heusler Compound VPtIn
Keywords:
Half-Heusler, Density Functional Theory, Electronic Structure, Density of States, Band Structure, FP-LAPWAbstract
We report a novel half-Heusler semiconducting compound, VPtIn, from first-principles Density Functional Theory (DFT) calculations. The electronic structure was obtained from Full Potential-Linearized Augmented Plane Wave method (FP-LAPW) using the Generalized Gradient Approximation (GGA). The compound is a non-magnetic semiconductor with net zero magnetic moment. A direct narrow band gap of 0.3 eV was observed along the X-high symmetry point. The partial density of states plot reveal that 3d-states of V atom dominate the band edges. Furthermore, the highly dispersive nature of conduction band indicates large charge carrier concentration and enhanced mobility. These characteristics of the electronic structure make VPtIn a potential candidate for green energy applications, particularly in thermoelectric and optoelectronic devices.
