Effect of Strain Along C-Axis NbS2

We have studied electronic properties of double layered hexagonal structure of the Niobium Di-Sulphide (2H-NbS2) superconductor for various strains introduced along the c-axis using ab-initio calculations. The DFT calculations based on Full Potential Linearized Augmented Plane Wave (FPLAPW) method are performed using the ELK code. The total energy curve (E vs a), Density of States (DOS) and the Band structure calculations obtained in this work are matching with the earlier reports. The Pressure-Volume (P-V) diagram for 2H-NbS2 was obtained using the Equation of State(EOS) calculations, which provides the relationship between the pressure and strain applied along the c-axis. The band structures for various strains ranging from 0 percent to 10 percent along c-axis in steps of 2 percent are obtained. We note that there are increasing number of bands crossing over the Fermi energy level with increase in strain. Thus, we conclude that with increasing strain along c-axis, number of conduction bands crossing the EF increases, which gives rise to more conduction states and hence higher conductivity.