Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations
文献类型：期刊论文
| 作者 | Yuan, XB; Li, XJ; Wu, M ; Xin, HLL; Wang JO(王嘉鸥); Wang, HQ; Wang, JO; Zheng, JC; Zeng, H
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| 刊名 | JOURNAL OF SYNCHROTRON RADIATION
 |
| 出版日期 | 2018 |
| 卷号 | 25页码:777-784 |
| 关键词 | soft X-ray absorption configuration interaction cluster calculation 3d transition metal oxide crystal field effect |
| ISSN号 | 1600-5775 |
| DOI | 10.1107/S160057751800423X |
| 文献子类 | Article |
| 英文摘要 | Synchrotron-based L-2,L-3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here, using the experimental Ti L-2,L-3-edges absorption spectrum of SrTiO3 as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L-3 and L-2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature are further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital-lattice interaction, and a theoretical guidance for material engineering of SrTiO3-based thin films and heterostructures is offered. Detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the eg crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties. |
| WOS关键词 | L-EDGE ; FINAL-STATE ; PHOTOEMISSION ; OXIDES ; TI ; FERROELECTRICITY ; INTERFACES ; DIHALIDES ; STRAIN ; FIELD |
| WOS研究方向 | Instruments & Instrumentation ; Optics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000431150000015 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285879]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_加速器中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Yuan, XB,Li, XJ,Wu, M,et al. Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations[J]. JOURNAL OF SYNCHROTRON RADIATION,2018,25:777-784. |
| APA | Yuan, XB.,Li, XJ.,Wu, M.,Xin, HLL.,王嘉鸥.,...&Zeng, H.(2018).Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations.JOURNAL OF SYNCHROTRON RADIATION,25,777-784. |
| MLA | Yuan, XB,et al."Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations".JOURNAL OF SYNCHROTRON RADIATION 25(2018):777-784. |
入库方式： OAI收割
来源：高能物理研究所
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