Abstract:A detailed study of the electronic band structures and partial density of states of Bi5O7NO3 with different exchange correlation functionals was performed using the generalized gradient approximation. Bi5O7NO3 has two direct energy gap transitions of 2.84 and 3.66 eV at the experimental lattice parameters, revealing a semiconductor characteristic of a crystal. Molecular Mechanics; however, tends to underestimate the band-gap energies with indirect characters. This deviation is due to the slight decrease in the… Show more
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