Ab Initio DFT Study Of Half-Metallic Character In Sr2Co(Mo,Re)O6 Double Perovskite

摘要

Normal 0 21 false false false ES X-NONE X-NONE Effects on structural and electronic properties due to the introduction of Re and Mo into the B’ site of Sr 2 CoB’O 6 material are investigated.   We report several ab initio calculations performed for Sr 2 Co(Mo,Re)O 6 by means of the Density Functional Theory (DFT) and the Linearized Augmented Plane Waves (LAPW) method for both spin orientations.   Density of states study was carried out considering both up and down spin polarizations by the Generalized Gradient Approximation (GGA).   From the Murnaghan state equation, we calculate the cell dimensions that minimize the total energy. Our results of density of states calculations, introducing spin polarization, reveal that Sr 2 CoMoO 6 behaves as a metal, while Sr 2 CoReO 6 has a half-metallic nature due to the conductor behavior for the spin down channel and semiconducting feature for spin up orientation.   The majority contribution to conduction band close to Fermi level for both metallic and half-metallic materials corresponds to the low energy spin down states of Co.   As expected for half-metallic systems, the effective cell magnetic moment of Sr 2 CoReO 6 compound was determined to be an integer number and is predominantly due to Co.