First-Principles Study of the Structural, Mechanical, and Electronic Properties of HfIrX (X = As, Bi) Half-Heusler Alloys
This first-principles study reveals that HfIrAs and HfIrBi half-Heusler alloys crystallize in a stable F-43m structure, exhibit ductile mechanical behavior with slightly softened properties in the Bi variant, and possess semimetallic electronic characteristics that suggest potential applications in electronics, photonics, spintronics, and thermoelectrics.