Abnormal lattice occupation of Mo and related polarons in LiNbO_(3): Hybrid density functional theory investigation  

作　　者：Lili Li Yanlu Li Xian Zhao Xiufeng Cheng Yongjun Fan 

机构地区：[1]Institute of Crystal Matierials and State Key Laboratory of Crystal Materials,Shandong University,Jinan,Shandong,250100,China [2]Center for Optics Research and Engineering of Shandong University,Shandong University,Jinan,Shandong,250100,China

出　　处：《Journal of Materiomics》2020年第1期183-191,共9页无机材料学学报（英文）

基　　金：National Supercomputer Center in Tianjin,and the calculations were performed on TianHe-1(A);financial support from the National Natural Science Foundation of China(No.51502158).

摘　　要：Studies have reported that Mo-doped LiNbO_(3) exhibits excellent photorefractive performance,which may be attributed to the Mo abnormally occupation in Nb sites(MoNb)and the MoNb photorefractive centres.Therefore,we investigate the basic characteristics of Mo-doped LiNbO_(3),including the preferable substitutional sites,doping stability,lattice relaxation,and electronic structures using the spin-polarised density functional theory within semi-local and hybrid functionals.Particularly,the type and properties of the polarons in Mo-doped LiNbO_(3) are studied intensively,and the advantages of MoNb polarons with respect to the MoLi polarons are highlighted.The calculation results of both transfer energies and defect formation energies show that MoNb are preferable to be formed in both stoichiometric and congruent LiNbO_(3),while Mo substitutional Li(MoLi)is consumed in small amounts.MoNb could act as small bound polarons that exhibit fast response to light with respect to the MoLi bound bipolarons.The introduced double-centre by Mo doping is partly responsible for the excellent photorefractive properties of Mo-doped LiNbO_(3).

关 键 词：Density functional theory Electronic property POLARON Mo-doped LiNbO_(3) 

分 类 号：O73[理学—晶体学]