Electronic properties of the binary noble metal nitride PtN: First-principles calculations

This paper is devoted to the first-principles calculations of electronic properties of the recently synthesized noble metal nitride (PtN) [E. Gregoryanz et al., Nature Material 3, 294 (2004)]. We report in this work the band structure, and total and partial densities of states, which show the metal character of PtN. These results indicate that there is a strong hybridization between the N(p) states and the Pt(d) states with the energy position. The bonding character of PtN is determined by two competitive processes: a loss in metal-metal bond strength and a gain in energy due to favorable bonding interactions with the Pt atom.