Theoretical investigation of electronic, mechanical, piezoelectric and thermodynamic properties of half-heusler LiBeAsxSb1-xalloys

Abstract

AbstractThis work is an investigation of the band structure and related properties ofα-LiBeAsxSb1-xhalf-Heusler alloys. The computations were performed with the help of density functional theory, using the alchemical mixing approximation that ABINIT code offers. In addition, several thermodynamic quantities were examined and discussed. Our obtained results correspond to previous data. The investigated alloy system was found to be an indirect (Γ→X) semiconductor for all alloy contents x, ranging from zero to one. The current findings show that for an appropriate choice of alloy content and temperature,α-LiBeAsxSb1-xmay provide other opportunities for advancing new physical properties that can be applicable to novel electronic devices.