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.