First-principles investigation of vacancies in LiTaO3
文献类型：期刊论文
| 作者 | Wang, Dong1,2; Gao, Ning1; Wang, Zhiguang1 ; He, Wenhao1,2; Gao, Xing1; Pang, Lilong1
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| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2016-08-10 |
| 卷号 | 28页码:8 |
| 关键词 | lithium tantalate formation energy vacancy light absorption |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/0953-8984/28/31/315501 |
| 英文摘要 | Formation energies of neutral and charged vacancies in lithium tantalate, as well as their electronic states have been investigated through first-principles calculations. It is found out that V-O(2+), V-Li(1-) and V-Ta(5-) 5 are the most energy favorable vacancies on O, Li and Ta sites respectively. The formation energy of vacancy on the O site is lower in oxygen poor environments than that in oxygen rich environments, and the formation energy of vacancy on the cation site is lower in oxygen rich environments than that in oxygen poor environments. Among all types of neutral vacancies considered in this study, the energy of Li partial Schottky reaction, 2V(Li)(1-) + V-O(2+), is the lowest at almost all considered chemical environments. Taking into account the distribution of vacancy induced energy levels, we suggest that either V-O(0) or V-O(1+) is responsible for the light absorption band around 460 nm observed in annealed LiTaO3 crystal. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; LITHIUM TANTALATE ; STOICHIOMETRIC LITAO3 ; OXYGEN VACANCIES ; SINGLE-CRYSTALS ; TEMPERATURE ; DEPENDENCE ; METALS ; GROWTH |
| 资助项目 | National Natural Science Foundation of China (NSFC)[91026002] ; National Natural Science Foundation of China (NSFC)[91426301] ; National Natural Science Foundation of China (NSFC)[11405231] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000378325200008 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China (NSFC) |
| 源URL | [http://119.78.100.186/handle/113462/24472]  |
| 专题 | 近代物理研究所_先进核能材料研究室（ADS） |
| 通讯作者 | Gao, Xing |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Dong,Gao, Ning,Wang, Zhiguang,et al. First-principles investigation of vacancies in LiTaO3[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2016,28:8. |
| APA | Wang, Dong,Gao, Ning,Wang, Zhiguang,He, Wenhao,Gao, Xing,&Pang, Lilong.(2016).First-principles investigation of vacancies in LiTaO3.JOURNAL OF PHYSICS-CONDENSED MATTER,28,8. |
| MLA | Wang, Dong,et al."First-principles investigation of vacancies in LiTaO3".JOURNAL OF PHYSICS-CONDENSED MATTER 28(2016):8. |
入库方式： OAI收割
来源：近代物理研究所
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