Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. compound is examined with the Generalized Gradient Approximation Density Functional Theory. Quantum Espresso simulation program preferred to investigate its electronic features. ABINIT optic properties. band graph crystal formed as a result calculation shows that this has semi-metallic structure. Optic properties such as, complex dielectric constant, extinction coefficient, reflectivity, for volume calculated plotted. In study, constants, Poisson's ratio Debye Temperature values determined. Apart from these, phonon dispersion curve obtained. It been not dynamically stable in ground state. However, when applied pressure under nearly 16.396 GPa becomes stable.