Electronic Structure of BaFeO3 studied by X-ray Spectroscopy
Electronic Structure of BaFeO3 studied by X-ray Spectroscopy
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X射线光谱研究BaFeO3的电子结构
DOI：
10.1002/pssc.201400252
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Mikio Takano
中科院分区：
文献类型：
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作者：
Masaichiro Mizumaki;Hiroshi Fujii;Kenji Yoshii;Naoaki Hayashi;Takashi Saito;Yuichi Shimakawa;Takayuki Uozumi;Mikio Takano
我们利用HAXPES和XAS测量和第一性原理研究了bafeo3的电子结构。实验和理论结果表明，bafeo3是一种负电荷转移化合物。我们的结论是，现场库仑能和Fe - 3和O - 2之间的强杂化对负电荷转移的产生起着非常重要的作用。我们在Fe - 2pXPS光谱中发现了新的结构，并得出该结构来源于非局部筛选的结论。（©2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim）
We investigated the electronic structure of BaFeO3by using HAXPES and XAS measurements and first principle studies. The experimental and theoretical results indicated that BaFeO3is a negative charge transfer compound. We concluded that the on‐site Coulomb energy and the strong hybridization between Fe‐3dand O‐2porbitals play a very important role of emergence of negative charge transfer. And we found the new structure in the Fe‐2pXPS spectrum and concluded this structure is originated from non‐local screening. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)