Ab-initio calculation of structural, electronic, and optical characterizations of the intermetallic trialuminides ScAl3 compound

We present first-principles study of the electronic and the optical properties for the intermetallic trialuminides ScAl3 compound using the full-potential linear augmented plane wave method within density-functional theory. We have employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel–Vosko GGA formalism, which optimizes the corresponding potential for calculating the electronic band structure and optical properties. The electronic specific heat coefficient (γ), which is a function of density of states, can be calculated from the density of states at Fermi energy N(EF). The N(EF) of the phase L12 is found to be lower than that of D022 structure which confirms the stability of L12 structure. We found that the dispersion of the band structure of D022 is denser than L12 phase. The linear optical properties were calculated. The evaluations are based on calculations of the energy band structure.

Crystal structure of L12 (a) and D022 (b) phases of ScAl3 compound.Figure optionsDownload as PowerPoint slide