Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations

doi:10.1107/S160057751800423X

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	Investigation of the multiplet features of SrTiO3 in X-ray absorption spectra based on configuration interaction calculations
	Wu, M; Xin, HLL; Wang JO(王嘉鸥); Wang, JO; Li, XJ; Yuan, XB; Zeng, H; Zheng, JC; Wang, HQ
	2018
发表期刊	JOURNAL OF SYNCHROTRON RADIATION
ISSN	1600-5775
卷号	25 页码:777-784
文章类型	Article
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.
关键词	soft X-ray absorption configuration interaction cluster calculation 3d transition metal oxide crystal field effect
DOI	10.1107/S160057751800423X
关键词[WOS]	L-EDGE ; FINAL-STATE ; PHOTOEMISSION ; OXIDES ; TI ; FERROELECTRICITY ; INTERFACES ; DIHALIDES ; STRAIN ; FIELD
收录类别	SCI ; ADS ; EI
语种	英语
WOS研究方向	Instruments & Instrumentation ; Optics ; Physics
WOS类目	Instruments & Instrumentation ; Optics ; Physics, Applied
WOS记录号	WOS:000431150000015
EI入藏号	20181905141699
ADS Bibcode	2018JSynR..25..777W
ADS URL	https://ui.adsabs.harvard.edu/abs/2018JSynR..25..777W
ADS引文	https://ui.adsabs.harvard.edu/abs/2018JSynR..25..777W/citations
引用统计	正在获取... 被引频次：5 [ADS]
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/285879
专题	多学科研究中心加速器中心
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Wu, M,Xin, HLL,Wang JO,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	Wu, M.,Xin, HLL.,王嘉鸥.,Wang, JO.,Li, XJ.,...&Wang, HQ.(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	Wu, M,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.