Thermodynamic Properties of NiAs-FeN Phase from First Principles

TL;DR

This paper investigates the thermodynamic properties of ferromagnetic FeN with NiAs structure using first-principles calculations, revealing pressure effects such as increased Debye temperature and phonon band gap opening.

Contribution

It provides a detailed first-principles analysis of FeN's thermodynamic behavior under pressure, including phonon and vibrational properties, which was not previously studied.

Findings

Pressure increases Debye temperature.

Phonon band gap opens at 50 GPa.

Thermodynamic properties are pressure-dependent.

Abstract

We present a study of the thermodynamic properties of ferromagnetic FeN phase with nickel arsenide structure in the frameworks of the density functional perturbation theory and generalized gradient approximation (GGA). Discussion of the thermodynamic properties of FeN is given with respect to the effect of external hydrostatic pressure applying. The pressure-induced enhancement of Debye temperature is predicted. The vibration densities of states at different pressures calculated by DFPT approach show the phonon band gap opening at pressure 50 GPa.