Electronic structure, mechanical and thermodynamic properties of ThN from first-principles calculations

TL;DR

This study uses first-principles calculations to analyze ThN's electronic, mechanical, and thermodynamic properties, revealing its stability, anisotropy, and detailed electronic structure contributions.

Contribution

It provides a comprehensive first-principles analysis of ThN's properties, including electronic structure, stability, and thermodynamics, with new insights into valency and melting behavior.

Findings

ThN is mechanically stable and elastically anisotropic.

Electronic structure shows Th 6d and 5f states contribute to Fermi level.

Calculated thermodynamic properties agree with experimental data.

Abstract

Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6\emph{d}and 5\emph{f} states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th$^{+1.82}$ N$^{-1.82}$. Elastic constant calculations shows that ThN is mechanically stable and elastically anisotropic. Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction-electron contributions agree well with experimental results in a wide range of temperature.