Abstract
A first-principles study of structural, elastic, electronic, vibrational, thermodynamic and optical properties of a half-Heusler (HH) LiScPb semiconductor has been reported using the plane-wave pseudo-potential technique based on density functional theory (DFT). The elastic properties are represented using second-order elastic constants. The electronic band structure calculations are obtained with partial density of states. Optical properties of HH-LiScPb semiconductor are also investigated and related parameters such as refraction index, extinction coefficient, reflectivity and loss function are determined using dielectric functions in this study. Phonon calculations have been taken into account to evaluate the stability of half-Heusler (HH) LiScPb semiconductor. Also, the system's free energy, entropy and heat capacity were investigated under increasing temperature values.
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