标题：FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF Mn-DOPED NaNbO3
作者：Zhou, Shu-lan; Han, Xiao-dong; Zhao, Xian; Jiang, Xiang-ping
作者机构：[Zhou, Shu-lan; Han, Xiao-dong; Jiang, Xiang-ping] Jingdezhen Ceram Inst, Dept Mat Sci & Engn, Jingdezhen 333403, Peoples R China.; [Zhao, Xian] Sha 更多
会议名称：10th Symposium on Piezoelectricity, Acoustic Waves and Device Applications (SPAWDA)
会议日期：OCT 30-NOV 02, 2015
来源：PROCEEDINGS OF THE 2015 SYMPOSIUM ON PIEZOELECTRICITY, ACOUSTIC WAVES AND DEVICE APPLICATIONS
关键词：Electronic structure; First principle; Mn-doping; NaNbO3
摘要：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.