标题：Hybrid density functional theory study of vanadium doping in stoichiometric and congruent LiNbO3
作者：Fan, Yongjun; Li, Lili; Li, Yanlu; Sun, Xueqin; Zhao, Xian
作者机构：[Fan, Yongjun; Li, Lili; Li, Yanlu; Zhao, Xian] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China.; [Fan, Yongjun; L 更多
通讯作者：Li, YL;Li, YL;Li, Yanlu
通讯作者地址：[Li, YL]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China;[Li, YL]Shandong Univ, Inst Crystal Mat, Jinan 250100, Shand 更多
来源：PHYSICAL REVIEW B
摘要：The basic features of vanadium (V)-doped LiNbO3, such as V doping sites, local lattice distortions, and electronic structures are investigated via hybrid density functional theory. The interaction between V and the intrinsic point defects is also studied in this work. V is found to prefer to substitute Li (V-Li) at its highest charge state of +4 in most LiNbO3 samples, and begins to substitute Nb to form a neutral V-Nb defect as the Fermi level is increased. Furthermore, V-Li exhibits different polaronic behaviors in stoichiometric and congruent LiNbO3. The most stable V-Li(4+) tend to form a V(Li)(2+)small bound polaron by simultaneously capturing two electrons in stoichiometric LiNbO3, and form a bound bipolaron along the nonpolarization axis in the congruent samples. Moreover, both bound bipolarons along the polarization and nonpolarization axes are found in congruent LiNbO(3 )by capturing two more electrons.