Abstract
•The structural parameters of the XAl3 compounds are consistent with the experiments.•The band structures reveal the metallic behavior of these compounds.•The elastic parameters show the brittle nature of the compounds.•The compounds show high reflectivity in a wide energy range.•Some compounds show a paramagnetic and others show a ferromagnetic behavior.
In this paper, we have studied the structural, electronic, elastic, magnetic and optical properties of the intermetallic XAl3 (X=Sc, Dy, Ho, Er, Tm, Yb and Lu) compounds through density functional theory (DFT). These properties are calculated by using the full potential linearized augmented plane wave (FP-LAPW) method within different approximations of the exchange and correlations (WC-GGA and GGA+U). The calculated structural parameters of the compounds are in excellent agreement with the experimental data. The band structures reveal the metallic behavior of these compounds. The suborbitals d and f of the transition/lanthanide elements have a major contribution to the density of states. The elastic parameters show a high value for the bulk modulus, which results in the ductility, solidity and hardness of these materials. The high value of the shear modulus G and Young's modulus E shows the resistance to plastic deformation and greater stiffness. In order to study the magnetic properties at zero temperature the GGA+U was used. The optical properties were studied in the range of 0 to 10eV, including the dielectric function, absorption coefficient optical conductivity and optical reflectivity.