A First Principal Investigation of the Computational Correlation Effect of Mg Concentration on AlSb

Abstract

The structural and electrical properties of Al_1-xMg_xSb are determined by employing density functional theory (DFT) and the Exchange-Correlation Approximation (EC) with varying the Mg concentration (x = 0, 0.25, 0.5, 0.75). In order to compute structural properties including lattice parameters), (B bulk modulus), and B₀ (derivative of B) that are in fair concurrence with the theoretical and experimental results, generalized gradient approximation (GGA-PBE) is used. The electronic properties such as band structure (BS) and density of states (DOS) are found utilizing the (GGA-PBE) algorithm. These calculations exhibit the indirect bandgap of pure AlSb. As the ratio of AlSb increases, the material’s bandgap reduces and changes into direct bandgap (Γ-L) from indirect bandgap.