Structural, electronic and mechanical properties of rare-earth ErTl_3 intermetallic compound

摘要

We present result for the structural, electronic and mechanical properties of ErTl3 adopting the simple cubic AuCu_3-type structure obtained using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory. The LSDA+U approach has been used to get accurate results because of the presence of the highly localized 4f electron of ErTl_3 atom. Calculated ground state properties such as lattice constants are in good agreement with previous reported results. The electronic band structure displays the metallic nature of the compound. The calculated magnetic moment predicts the ferromagnetic behavior of the compound. The elastic constant along with mechanical property is also calculated for this compound.