Fig. 3 Band structure and DOS maps of Kagome-PNT.
Another significant parameter discussed here is Crystal Orbital Hamiltonian Population (COHP) [48], which is evaluated to understand the bonding and antibonding bestowment towards a bond (between a couples of subjected atoms) of the fundamental component with respect to the Band structure energy. Fig. 4 sketches the COHP estimated for the bond between two P atoms of pure Kagome-PNT. It can be unmistakably understood from the diagram that the valence band exhibits a larger amount of bonding characteristics and a feeble measure of antibonding characteristics. Also, the domination of antibonding characteristic is seen throughout the conduction band in addition to the expression of non-bonding characteristic near the Fermi energy level as depicted in Fig. 4. This symbolizes the stability of the fundamental component in terms of bond strength.