KCrAs half-metallic properties of alkali-metal-based compound: A first-principles study

The study is based on simulations on Ubuntu 22.04 LTS using Quantum Espresso software and Perdew–Burke–Ernzerhof’s generalized gradient approximation for the exchange-correlation perspective. The projector-augmented wave approach was used to characterize core electrons. The lowest ground state energy was found in the β-phase of KCrAs, indicating its structural stability. KCrAs has an estimated bandgap of 2.18837 eV; the material is a semiconductor half-Heusler alloy with a small band gap. The material exhibited both metallic and semiconductor behavior at spin-up and spin-down states, predicting a half-metallic Heusler alloy. The material was investigated as ductile. The phonon dispersion curves indicate that KCrAs is dynamically stable.