Structural, electronic, elastic, magnetic and optical properties of the binary intermetallic compounds XAl3 (X=Sc, Dy, Ho, Er, Tm, Yb and Lu)

摘要

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 10 eV, including the dielectric function, absorption coefficient optical conductivity and optical reflectivity. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.