Electronic structure and linear optical properties of the double perovskite La2NaRuO6

First‐principle calculations with the full‐potential linearized augmented plane‐wave (FP‐LAPW) method have been performed to investigate electronic and linear optical properties of the La2NaRuO6 double perovskite. Within the general gradient approximation (GGA), the spin‐polarized calculations predict La2NaRuO6 to be an insulator with antiferromagnetic interactions between the Ru atoms. A gap separation of about 0.64 eV has been shown in the band‐structure feature between the majority and minority spin components. The total spin magnetic moment is about 3.06μB, that mainly comes from Ru atom. The calculated structural parameters and spin moment are consistent with experimental values. The optical constants and energy‐loss spectrum are calculated within the electric‐dipole approximation and the main features shown by the optical function curves can be ascertained on the base of the analysis of the band structure. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)