Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN

TL;DR

This paper employs G0W0-quasiparticle calculations based on exact-exchange DFT to accurately determine the electronic properties of ScN, including its band gap, effective masses, and deformation potentials, aligning with recent experimental findings.

Contribution

It introduces a precise computational approach using G0W0 with exact-exchange DFT wavefunctions to study ScN's electronic properties, providing improved accuracy over previous methods.

Findings

Supports recent experimental observations of a lower indirect band gap in ScN

Provides calculated effective masses and deformation potentials for ScN

Analyzes the impact of exchange-correlation approximations on electronic structure

Abstract

The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional theory one-particle wavefunctions and energies as input. Our quasiparticle gaps support recent experimental observations that ScN has a much lower indirect band gap than previously thought. The results are analyzed in terms of the influence of different approximations for exchange and correlation taken in the computational approach on the electronic structure of ScN.