Ab initio investigations of structural and electronic properties of AlSc_3

摘要

In this paper, structural and electronic properties of L1_2 and D0_(19)-AlSc_3 are presented. Calculations are performed applying crystalline orbital program within the framework of density functional theory. The exchange and correlation are treated following the Perdew-Becke-Ernzerhof ansatz. Other Al-Sc intermetallic compounds and polymorphs of Al_3Sc, Al_2Sc and AlSc are also investigated. The total energy calculations are coupled with the Murnaghan equation of state to determine lattice constants and bulk moduli. The data for D0_(19)-AlSc_3 are provided while deduced structural parameters for other materials are compared with the available results. Current results are reasonably in agreement with the experimental data and other reported calculations. Electronic band structures of a few Al-Sc compounds are studied with a view to examine effect of Al concentration on the formation of bands and bonds in the Al-Sc system.