Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges
Xu W(徐伟); Liu LJ(刘利娟);  Cui MQ(崔明启);  Zheng L(郑雷);  Xu, W; Liu, LJ; Cui, MQ; Zheng, L; Hu, YF; Marcelli, A; Wu, ZY
刊名JOURNAL OF SYNCHROTRON RADIATION
2013
卷号20期号:1页码:110-115
关键词CaS X-ray absorption spectroscopy Ca K-edge S K-edge
学科分类Instruments & Instrumentation; Optics; Physics
DOI10.1107/S0909049512040617
英文摘要The cubic calcium sulfide (CaS) is a well known system and an attractive building block material for many luminescence technological applications. However, it is essential to achieve an accurate understanding of its electronic structure in order to engineer its band structure for optimized applications. Here a study of the electronic structure of CaS by means of X-ray absorption spectroscopy performed at both Ca and S K-edges, and calculations performed in the framework of the multiple-scattering theory and of the finite difference method are presented. At the Ca K-edge the presence of an anomalous d states feature is discussed while in the S K-edge spectrum the presence of a pre-edge shoulder owing to the hybridization among Ca d states and S p states is pointed out. Although the l-projected density of states of CaS is in good agreement with previous first-principles calculations, the standard muffin-tin potential is inadequate to reproduce near-edge structures at both Ca and S K-edges in this system. Indeed, with its highly symmetric and less compact structure, CaS is characterized by a large set of collinear atomic configurations that pose severe constraints on the construction of the atomic potential. On the contrary, the finite-difference method with no muffin-tin approximation is more suitable for X-ray absorption calculations in this system.
收录类别SCI
WOS记录号WOS:000312561300014
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/223848
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Xu W,刘利娟;崔明启;郑雷;Xu, W,Liu, LJ,et al. Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges[J]. JOURNAL OF SYNCHROTRON RADIATION,2013,20(1):110-115.
APA 徐伟.,刘利娟;崔明启;郑雷;Xu, W.,Liu, LJ.,Cui, MQ.,Zheng, L.,...&Wu, ZY.(2013).Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges.JOURNAL OF SYNCHROTRON RADIATION,20(1),110-115.
MLA 徐伟,et al."Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges".JOURNAL OF SYNCHROTRON RADIATION 20.1(2013):110-115.
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