HAN Xiaodong ¹, ZHOU Shulan ¹, WANG Heping ¹, ZHAO Xian ², JIANG Xiangping ¹
(1. Department of Material Science and Engineering, Jingdezhen Ceramics Institute, Jingdezhen 333403, Jiangxi, China; 2. State Key
Laboratory of Crystal Material, Institute of Crystal Material, Shandong University, Jinan 250100, Shandong, China)

Abstract: The band structures, density of states and absorption spectra of Ir, La mono- and co-doped NaNbO₃ are investigated by using the first principle method based on the density functional theory. The calculated results show that the optical absorption of NaNbO₃ is dominated by the transition of electrons from O 2p in the valence band to Nb 4d in the conduction band. Ir doping induces partially occupied impurity states above the top of valence band, and then red shifts optical absorption edge to visible light region. While for Ir+La co-doped NaNbO₃, the extra charge induced by mono-doping is compensated and a stronger absorption in the range of 300 nm-450 nm is observed.
Key words: Ir+La co-doping; first principle; electronic structure; absorption spectrum