文献类型：期刊文献

英文题名：Effect of the oxygen vacancy on the ferroelectricity of 90° domain wall structure in PbTiO3: A density functional theory study

作者：Wang, Xiaoyuan[1];Xu, Tao[2];Xuan, Fuzhen[1];Chen, ChangQing[3,4];Shimada, Takahiro[5];Kitamura, Takayuki[5]

机构：[1]East China Univ Sci & Technol, Minist Educ, Key Lab Pressure Syst & Safety, Shanghai 200237, Peoples R China;[2]Shanghai Univ, Shanghai Mat Genome Inst, Mat Genome Inst, Shanghai 200444, Peoples R China;[3]Tsinghua Univ, AML, Dept Engn Mech, Beijing 100084, Peoples R China;[4]Tsinghua Univ, CNMM, Beijing 100084, Peoples R China;[5]Kyoto Univ, Dept Mech Engn & Sci, Nishikyo Ku, Kyoto 6158524, Japan

年份：2019

卷号：126

期号：17

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20194607684570);WOS:【SCI-EXPANDED(收录号:WOS:000504088300027)】；

基金：This work was supported by the National Natural Science Foundation of China (NNSFC) (Grant Nos. 11602252 and 51835003), Fundamental Research Funds for the Central Universities (Grant No. 50321071915017), and the Science Challenge Project (No. TZ2018007).

语种：英文

外文关键词：Density functional theory - Lead titanate - Calculations - Ferroelectricity - Lead oxide - Oxygen vacancies - Titanium compounds

摘要：The effect of oxygen vacancy on the ferroelectricity of the 90 degrees domain wall structure in PbTiO3 has been investigated by ab initio ( first-principles) density functional theory calculations. Based on the position of oxygen vacancies with respect to the 90 degrees domain wall, the oxygen vacancies are classified into two types, i.e., vacancy on the PbO plane (O1-vac) and vacancy on the TiO plane (O2- and O3-vac). Oxygen vacancies in the region adjacent to the 90 degrees domain wall give the minimum formation energies, which indicates that the oxygen vacancies tend to accumulate in the area near the 90 degrees domain wall. The minimum vacancy energies for all oxygen vacancies occur in the region adjacent to the 90 degrees domain wall. The pinning energies of the oxygen vacancies to the 90 degrees domain wall are determined to be 0.330 eV, 0.130 eV, and 0.228 eV for the O1-, O2-, and O3-vacancies, respectively. Such a pinning effect of oxygen vacancies results in a shift of the central position of the domain wall in the crystal lattice, and also, the width of the domain wall is enlarged. This result is found to be the most pronounced for O1-vac on the PbO plane. Finally, the suppression of ferroelectricity caused by the domain wall is strengthened by the effect of the pinned oxygen vacancies. Published under license by AIP Publishing.