Abstract
? 2022We report the findings of an experimental and theoretical analysis of the structural, electronic, and vibrational characteristics of Ba2GdRuO6 and Sr2GdRuO6 double perovskite ruthenates. The samples of Ba2GdRuO6 and Sr2GdRuO6 were synthesized using solid state reaction method. The samples have been characterized by X-ray diffraction (XRD) technique where phase purity and space group information have been obtained using FullProf Rietveld refinement method. The Rietveld-fitted XRD patterns show that Ba2GdRuO6 has a single-phase cubic structure with space group Fm3ˉm and that Sr2GdRuO6 has a monoclinic structure with space group P21∕n. The vibrational properties were measured, via., Raman spectroscopy performed at room temperature. The structures predicted from XRD were studied theoretical using accurate plane wave pseudo-potential method based on density functional theory (DFT) with Hubbard parameter, U (DFT+U). The Ba2GdRuO6 is found to be metallic with difference in density of states for spin up and spin down electrons; whereas Sr2GdRuO6 is insulating with a band gap of 4.0 eV. The vibrational analysis of pervoskites shows A1g, Eg and 2F2g, Raman active modes for Ba2GdRuO6; while for Sr2GdRuO6 the observed active modes were Ag and Bg, respectively. It's worth noting that the experimentally measured values match those predicted by our DFT calculations.
NSTL
Elsevier