,Effect of Mg and Fe Doping on Optical Absorption of LiNbO3 Crystal through First Principles Calcula

• 作 者: HUANG Duo-Hui YANG Jun-Sheng CAO Qi-Long WAN Ming-Jie LI Qiang SUN Liang WANG Fan-Hou
• 机 构: Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007
• 出 处: 中国物理快报（英文版）
• 发表日期: 2014年3期

Using first principles calculations,we investigate the structural,optical,and electronic properties of LiNbO3 (LN) and M doped LN (M=Mg,Fe).The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN.The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN.On the contrary,the absorption edge of Fe-doped LN crystal reveals a red shift.The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN,which significantly differs from that obtained for Fe-doped LN.The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally.The obvious changes of the doped LN crystal are found in some cases,which provide a helpful guide for preparing doped LN crystal.