Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory
Abstract:The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. LiAgSe half-Heusler compound is examined with the Generalized Gradient Approximation using the Density Functional Theory. The Quantum Espresso simulation program is preferred to investigate its structural, electronic and dynamic features. The ABINIT simulation program is preferred to investigate its elastic and optic properties. The electronic band structure graph … Show more
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