Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound

Structural, electrical, elastic, optical, and dynamical properties of LiSiB half-Heusler compound were analyzed based on density functional theory implemented in Quantum Espresso and ABINIT package programs. The effects of exchange–correlation interactions are handled by the generalized gradient approximation with Perdew-Burke-Ernzerhof parametrization. Firstly, the structure of this half-Heusler compound has been optimized and our results indicate that LiSiB reveals semiconducting behavior with an indirect band gap of 0.21 eV. The elastic constants, and other elastic modules have been computed. The mechanical stabilities of these alloys have been theoretically confirmed. The phonon dispersion spectra and phonon density of states in the Brillouin zone have been obtained and discussed. Also, the optical properties were calculated, and the results showed that the LiSiB alloy has a strong optical transition and the LiSiB crystal could be used in the design of optoelectronic devices. There are no results found on elastic, optical, and phonon features of LiSiB in the literature; hence, the findings reported here shed light on future studies.