Abstract

CASIANO JIMENEZ, G. et al. A study of the electronic properties of ErB₂ compound by using the PBE approximation and PBE0 hybrid functional. Rev. mex. fis. [online]. 2014, vol.60, n.4, pp.276-281. ISSN 0035-001X.

We report calculations from first principles to determine the structural and electronic properties of ErB₂ compound using the Density Functional Theory (DFT) and the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method. For the description of the electron-electron interaction, the Generalized Gradient Approximation Perdew-Burke-Ernzerhof (GGA-PBE) and PBE0 Hybrid Functional were employed. From the density of states (DOS), it is found that the addition of a fraction of the exact Hartree-Fock exchange energy, in the PBE approximation, evidence the localization of the 4f-Er orbitals, which favors electronic spin polarization of these orbitals in the ErB₂ compound. The PBE0 scheme is justified because it best describes the electronic and magnetic properties of strongly correlated systems than the PBE approximation.

Keywords : DFT; structural properties; electronic structure; diboride.

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