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The atomic and electronic structures of Pd3N, PdN and PdN2 were investigatedusing ab initio density-functional theory (DFT). We studied cohesive energy vs.volume equation of states (EOS) for a set of reported and hypotheticalstructures. Obtained data was fitted to a third-order Birch-Murnaghan equationof state (EOS) so as to identify the energetically most stable phases and todetermine their equilibrium structural parameters and stability and mechanicalproperties. Electronic properties were investigated by calculating the banddiagrams and the total and partial density of states (DOS). Some possiblepressure-induced phase transitions were tested. To derive thefrequency-dependent optical spectra (i.e. absorption coefficient, reflectivity,refractive index, and energy-loss), we performed G_0W0 calculations within therandom-phase approximation (RPA) to the dielectric tensor. Obtained resultswere compared with previous studies.

Computational study of the structural, electronic and optical properties of bulk palladium nitrides