Structural Phase Transition, Electronic Structure and Optical Properties of Half Heusler Alloys LiBeZ (Z = As, Sb)

摘要

Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α-phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β-phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.