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
出版年:2019
卷:99
期:3
DOI:10.1103/PhysRevB.99.035147
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.
收录类别:EI;SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85060857950&doi=10.1103%2fPhysRevB.99.035147&partnerID=40&md5=b54af55acc1e026d90595060cb18bb6c
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