Evolution of the orbitals Dy-4 f in the DyB 2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

Abstract Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB 2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB 2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ 0 /cell determined mainly by the 4 f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4 f orbitals.