The 64th CerSJ Awards for Advancements in Ceramic Science and Technology: Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

DOI Web Site Web Site 被引用文献4件 参考文献79件

書誌事項

タイトル別名
  • Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

この論文をさがす

抄録

In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al2O3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO2 phase transformation are demonstrated.

収録刊行物

被引用文献 (4)*注記

もっと見る

参考文献 (79)*注記

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ