First-principles study on the electronic structure and optical properties of Mn-doped NaNbO3

The electronic structure and optical properties of pure and Mn doped NaNbO₃ are investigated employing the first principle method based on the density functional theory. The results indicate that the hybridization of Nb 4d and O 2p states play an important role on the piezoelectricity of NaNbO₃. The calculated formation energies show that Mn prefers to built into Na sites. Moreover, Mn doping leads to the redistribution of charge density and a red shift of absorption to visible light region in the absorption edge.