Robust half-metallicities of alkali-metal-based half-Heusler compounds

This paper aims to perform a systematic density functional study on alkali-metal-based half-Heusler compounds, namely ACrZ (A = Li, Na, and K; Z = As, Sb, and P), to identify the optimal half-metal (HM) for practical applications. Unlike most HMs proposed so far, the majority of ACrZ compounds in our study exhibit a wide band gap (1.60-2.38 eV) and retain robust half-metallicity even at the surface. Furthermore, the half-metallicity is robust under severe strain, up to 10%. Because of their stability, robust half-metallicity at the surface and under strain, and good lattice mismatch with zinc-blende semiconductors, we propose LiCrZ and NaCrZ (Z = As and Sb) as promising compounds for practical applications to spintronics.

Automated summary

This paper presents a systematic density functional study on alkali-metal-based half-Heusler compounds, revealing that most ACrZ compounds have a wide band gap and stable half-metallicity. The compounds LiCrZ and NaCrZ (Z = As, Sb) are proposed as promising candidates for spintronics applications, due to their stability, surface and strain tolerance, and good lattice mismatch with zinc-blende semiconductors.