Click here to view linked References of atoms (SIESTA) with norm-conserving pseudopotentials in the semilocal form is used for the calculations. The employed generalized gradient approximation (GGA) functional with Perdew-Burke-Ernzerhof (PBE) treats underlying exchange and correlation within the double zeta plus polarization (DZP) basis sets. The K points 20×20×1 of Monkhrost pack scheme is used to perform Brillouin zone integration. The reciprocal space is expanded by using an energy cutoff of 350 Rydberg. The atomic relaxation is achieved when the force reached the value of 0.02 eV/Å using the standard conjugate-gradient (CG) technique.