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.