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Electronic, Magnetic and Optical Properties of Double Perovskites Pb2XOsO6 (X=Co, Ni)
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1  Central Department of Physics, Tribhuvan University, Kirtipur 44613, Kathmandu, Nepal
2  Condensed Matter Physics Research Center, Butwal-11, Rupandehi, Nepal
3  Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr-20, 01069 Dresden, Germany

Abstract:

The electronic, magnetic and optical properties of double perovskites Pb2XOsO6 (X=Co, Ni) have been studied by using density functional theory within generalized gradient approximation. By replacing Co from Pb2CoOsO6 (PCOO), Pb2NiOsO6 (PNOO) is formed. With electron doping, we observed electronic and magnetic phase transition as PCOO and PNOO are found to be A-type anti-ferromagnetic and ferrimagnetic materials having metallic and half metallic features respectively. We noticed significant changed in band structure and density of state as we apply coulomb correlation (U) as well as spin orbit coupling. We calculated the real and imaginary part of dielectric function, optical conductivity and loss function and finally analyzed inter-band transition to the optical properties with band structure.

Keywords: Double perovskites, Density functional theory, coulomb correlation, Optical properties
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