Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors

TL;DR

This study investigates the quasiparticle band structure of transition-metal-based Heusler semiconductors using the GW approximation, revealing minimal many-body correction effects and tunable band gaps.

Contribution

It demonstrates that DFT provides a good starting point for these materials and explores band gap tuning via lattice and chemical substitutions.

Findings

Many-body corrections have minimal impact on the band structure.

The band gap increases by less than 0.2 eV after GW correction.

Band gaps can be tuned by lattice parameter variation or element substitution.

Abstract

Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the quasi-particle band structure of a number of such compounds being almost gapless semiconductors. We find that in contrast to the \textit{sp}-electron based semiconductors such as Si and GaAs, in these systems the many-body corrections have a minimal effect on the electronic band structure and the energy band gap increases by less than 0.2~eV, which makes the starting point density functional theory (DFT) a good approximation for the description of electronic and optical properties of these materials. Furthermore, the band gap can be tuned either by the variation of the lattice parameter or by the substitution of the \emph{sp}-chemical element.