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

TL;DR

This study uses ab initio DFT and G0W0 calculations to analyze the structural, electronic, and optical properties of bulk palladium nitrides, identifying stable phases and their optical spectra under pressure.

Contribution

It provides a comprehensive computational analysis of Pd3N, PdN, and PdN2, including stability, electronic structure, and optical properties, with pressure-induced phase transition insights.

Findings

Identified most stable phases of palladium nitrides.

Calculated optical spectra including absorption and reflectivity.

Predicted possible pressure-induced phase transitions.

Abstract

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) 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 and stability and mechanical properties. Electronic properties were investigated by calculating the band diagrams 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 G_0W0 calculations within the random-phase approximation (RPA) to the dielectric tensor. Obtained results were compared with previous studies.