Structural, electronic and optical characterization of bulk platinum nitrides: a first-principles study

TL;DR

This study uses first-principles DFT and GW_0 calculations to analyze the structures, stability, electronic, and optical properties of various bulk platinum nitrides, providing comprehensive insights and comparisons with existing data.

Contribution

It offers a detailed first-principles analysis of multiple platinum nitride phases, including structural, electronic, and optical properties, with new insights into their stability and characteristics.

Findings

Identified the most stable crystal structures for Pt3N, PtN, and PtN2.

Calculated electronic band structures and density of states for stable phases.

Derived optical constants using GW_0 and RPA methods, aligning with experimental data.

Abstract

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural preferences for these three stoichiometries were analyzed and equilibrium structural parameters were determined. We carefully investigated the band-structure and density of states of the relatively most stable phases. Further, GW_0 calculations within the random-phase approximation (RPA) to the dielectric tensor were carried out to derive their frequency-dependent optical constants of the most likely candidates for the true crystal structure. Obtained results were comprehensively compared to previous calculations and to experimental data.