Abstract
The atomic and electronic structures of PdN and PdN2 were investigated using ab 4600 density-functional theory (PET). We studied cohesive energy vs. volume data for a set of reported and hypothetical structures. Obtained data was fitted to a third-order Birch-Murnaghan equation of state (EOS) so as to identify the energetically most stable phases and to determine their equilibrium structural parameters. Electronic properties were investigated by calculating the band structure. and the total and partial density of states (DOS). Some possible pressure-induced phase transitions were tested. To derive the frequency-dependent optical spectra (i.e. absorption coefficient, reflectivity, refractive index, and energy-loss), we performed GW(0) calculations within the random-phase approximation (RPA) to the dielectric tensor. Obtained results were compared with previous studies.