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Electronic structure and linear optical properties of the double perovskite La 2 NaRuO 6
Author(s) -
Ahmed A. S.,
Chen H.,
Yuan H. K.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642555
Subject(s) - antiferromagnetism , condensed matter physics , electronic band structure , electronic structure , dipole , plane wave , magnetic moment , band gap , chemistry , spin (aerodynamics) , insulator (electricity) , perovskite (structure) , atom (system on chip) , physics , atomic physics , quantum mechanics , crystallography , thermodynamics , optoelectronics , computer science , embedded system
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 La 2 NaRuO 6 double perovskite. Within the general gradient approximation (GGA), the spin‐polarized calculations predict La 2 NaRuO 6 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 3.06 μ B , 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)