Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

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概要

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• 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.

著者

• MIZOGUCHI Teruyasu

  Institute of Engineering Innovation, University of Tokyo

• Mizoguchi Teruyasu

  Institute Of Engineering Innovation The University Of Tokyo

• MIZOGUCHI Teruyasu

  Institute of Industrial Science, The University of Tokyo

関連論文

• Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al_2O_3
• First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF_2 and ZnF_2
• Atomic Structure and Relaxation Behavior at AlN(0001)/Al_2O_3(0001) Interface(Characterization,Guest Editors Dedicated to Prof. Gunter Petzow: Modern Trends in Advanced Ceramics)
• X-ray Absorption Near Edge Structures of Silicon Nitride Thin Film by Pulsed Laser Deposition
• First-principles Calculation of L_3 X-ray Absorption Near Edge Structures (XANES) and Electron Energy Loss Near Edge Structures (ELNES) of GaN and InN Polymorphs
• First Principles Calculations of Vacancy Formation Energies in *13 Pyramidal Twin Grain Boundary of α-Al_2O_3
• First Principles Study on Intrinsic Vacancies in Cubic and Orthorhombic CaTiO_3
• The study of AI-L_23 ELNES with resolution-enhancement software and first-principles calculation
• Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation
• Zr segregation and associated Al vacancies in alumina grain boundaries

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