Defect structure and property consequence when small Li+ ions meet BaTiO3
文献类型：期刊论文
| 作者 | Narayanan, N; Lou, Q; Rawal, A; Lu, T; Liu, Z; Chen, J; Langley, J; Chen, H; Hester, J; Cox, N |
| 刊名 | PHYSICAL REVIEW MATERIALS
 |
| 出版日期 | 2020-08-31 |
| 期号 | 8 |
| ISSN号 | 2475-9953 |
| DOI | 10.1103/PhysRevMaterials.4.084412 |
| 文献子类 | Article |
| 英文摘要 | In the present work the longstanding issue of the structure and dynamics of smaller ions in oxides and its impact on the properties was investigated on 7% Li-doped BaTiO3. The investigation combined several techniques, notably neutron powder diffraction (NPD), nuclear magnetic resonance (Li-NMR), electron paramagnetic resonance (EPR), electron microprobe, electric polarization (EP) measurement, and electronic structure calculations based on density-functional theory (DFT). Electron microprobe confirmed multiple phases, one containing incorporated Li in the BaTiO3 host lattice and another glassy phase which breaks the host lattice due to excessive Li accumulation. While the average structure of Li in BaTiO3 could not be determined by NPD, Li-7-NMR revealed one broad "disordered" and multiple "ordered" peaks. Local structure models with different defect types involving Li+ were modeled and the corresponding chemical shifts (delta) were compared with experimental values. It is found that the closest defect model describing the ordered peaks, is with Ti4+ being replaced by four Li+ ions. The biexponential behavior of the spin-lattice relaxation of the ordered peaks each with a short and a long relaxation discloses the existence of paramagnetic ions. Finally, EPR revealed the existence of the paramagnetic ion Ti3+ as a charge-transfer defect. DFT calculations disclosed local antipolar displacements of Ti ions around both types of defect sites upon insertion of Li+. This is in accordance with the experimental observation of pinching effects of the EP in Li-doped BaTiO3. These studies demonstrate the huge impact of the local structure of the doped smaller/lighter ions on the functional properties of oxides. |
| WOS关键词 | ELECTRIC-FIELD-GRADIENT ; FERROELECTRIC PROPERTIES ; PIEZOELECTRIC PROPERTIES ; COLOSSAL PERMITTIVITY ; LITHIUM-CHLORIDE ; OXYGEN VACANCIES ; DOPED BATIO3 ; NMR ; LI-7 ; TRANSITION |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| 出版者 | AMER PHYSICAL SOC |
| 源URL | [http://ir.sic.ac.cn/handle/331005/27806]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Narayanan, N,Lou, Q,Rawal, A,et al. Defect structure and property consequence when small Li+ ions meet BaTiO3[J]. PHYSICAL REVIEW MATERIALS,2020(8). |
| APA | Narayanan, N.,Lou, Q.,Rawal, A.,Lu, T.,Liu, Z.,...&Liu, Y.(2020).Defect structure and property consequence when small Li+ ions meet BaTiO3.PHYSICAL REVIEW MATERIALS(8). |
| MLA | Narayanan, N,et al."Defect structure and property consequence when small Li+ ions meet BaTiO3".PHYSICAL REVIEW MATERIALS .8(2020). |
入库方式： OAI收割
来源：上海硅酸盐研究所
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