Structural Electronic and Dynamic Properties of Li3Pb

Abstract

In this study, the structural, electronic and dynamic properties of Li3Pb compound were examined by using Density Functional Theory within the Generalized Gradient Approximation. The lattice constant and the bulk modulus were calculated and compared with the experimental and theoretical results in the literature and the calculations were found to be consistent. The energy band and the total density of state diagrams of the Li3Pb compound were generated and it was seen that Li3Pb compound shows a metallic property. The values of the acoustic and the optical modes of the transverse and longitudinal branches at Γ, X, L, K, W and U high symmetry points were calculated and the phonon distribution curve was plotted against these high symmetry points. These calculations were not previously performed in the literature. It is thought that these calculations will shed light on the studies that will take place in the future.

Keywords

• Li3Pb
• Structural Properties
• Dynamic Properties
• Electronic Properties
• Density Functional Theory

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