Correction to: Superexchange Ferromagnetic Coupling and Thermodynamic Features of the La2FeCoO6 Semiconductor

Ab initio calculations of the electronic and thermodynamic properties for the oxide ferrocobaltite of the perovskite-type La2FeCoO6 are reported. The calculations of the band structure and density of states were carried out by means of first-principles calculations, using the formalism of the Functional Density Theory and the Plane Wave and Pseudopotential method through the VASP code. Exchange and correlation energy were described using the Generalized Gradient Approximation, including spin polarization and Hubbard potential correction due to the presence of Fe-3d and Co-3d orbitals. The semiconductor behavior of the material was established by obtaining a band gap of 2.35 eV. Strong hybridizations between the 2p oxygen orbitals in the valence band with Fe2+-3d and Co4+-3d states allow us to explain the ferromagnetic nature through the superexchange mechanism between high-spin states of Fe2+ with low-spin states of Co4+ mediated by O2- orbitals. The dependence of specific heat with respect to temperature and pressure, as well as the coefficient of thermal expansion, the Debye temperature, and the Gruneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor.