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

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.

References in corpus (8)

• Electric Field Effect in Atomically Thin Carbon Films
• Topological Insulators
• Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Predictive GW calculations using plane waves and pseudopotentials
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• GW study of the half-metallic Heusler compounds Co2MnSi and Co2FeSi

Cited by in corpus (9)

• Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study
• A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds
• Half-metallicity and magnetism in the Co${}_2$MnAl/CoMnVAl heterostructure
• Design of L2_1-type antiferromagnetic semiconducting full-Heusler compounds: A first principles DFT+GW study
• Exchange-correlation corrections for electronic properties of half-metallic Co${}_2$FeSi and nonmagnetic semiconductor CoFeTiAl
• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors
• Magnetic 2D electron liquid at the surface of Heusler semiconductors
• Comprehensive landscape and simple rules for transition-metal Heusler semiconductors