Overlap population diagram for ELNES and XANES: peak assignment and interpretation

Mizoguchi, Teruyasu

doi:10.1088/0953-8984/21/10/104215

Cited by 18 publications

(15 citation statements)

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“…8.11. Using this OP diagram, the relationships between the spectral features and the materials properties can also be found, such as the relationships with the interface strength (Mizoguchi et al, 2006b) and electron effective mass (Mizoguchi, 2009(Mizoguchi, , 2011. This is an important advance in the interpretation of EELS.…”

Section: Interpretation Of Elnes By Overlap Population Diagrammentioning

confidence: 99%

“…Beyond the reproduction, an overlap population (OP) diagram was recently proposed for the peak assignments. The OP diagram is sometimes called the COOP (crystal orbital overlap population) diagram (Hoffmann, 1987), and a combination of band structure calculations with the OP diagram was recently proposed as a powerful method to interpret ELNES (Mizoguchi, 2009;Mizoguchi et al, , 2006c. As described above, it is clearly seen that ELNES can be calculated by introducing the core-hole correctly.…”

Section: Interpretation Of Elnes By Overlap Population Diagrammentioning

confidence: 99%

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Density Functional Theory for ELNES in STEM-EELS

Mizoguchi¹

2014

Scanning Transmission Electron Microscopy of Nanomaterials

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In this chapter, density functional theory (DFT) is described for calculation of electron energy-loss near-edge structure (ELNES) obtained in STEM-EELS. Fine structure in ELNES originates from an electron transition from a coreorbital to unoccupied bands. The spectral profile of ELNES reflects the partial density of states (PDOS) of the unoccupied bands, and can provide information about electronic structures and chemical bonding around objective atoms in materials. OverviewRecent improvements in monochromators and aberration correctors give tremendous benefits for measurements of ELNES in STEM. With the aid of a monochromator, better than 0.1 eV energy resolution can be achieved, and this improvement enables us to obtain finer spectral profiles, namely more detailed electronic structure information (Terauchi et al., 1999;Tiemeijer, 1999). The spatial resolution of ELNES now reaches to sub-Å with the aid of an aberration corrector for the incident electron probe. As described in Chapter 7, ELNES observations from a single atomic column are now possible using modern STEM systems equipped with aberration correctors (Kimoto et al., 2007;Muller et al., 2008;Varela et al., 2004). In addition to the energy and spatial resolutions, time-resolved ELNES has also been developed recently Scanning Transmission Electron Microscopy of Nanomaterials Downloaded from www.worldscientific.com by UNIVERSITY OF CALIFORNIA @ SAN DIEGO on 04/12/15. For personal use only.

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Section: Interpretation Of Elnes By Overlap Population Diagrammentioning

confidence: 99%

Section: Interpretation Of Elnes By Overlap Population Diagrammentioning

confidence: 99%

Density Functional Theory for ELNES in STEM-EELS

Mizoguchi¹

2014

Scanning Transmission Electron Microscopy of Nanomaterials

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“…By using this OP diagram, each peak can be assigned to be combinations of bonding and anti-bonding interactions. For instance, in the Al-K edge, it is found that peak A K is mainly composed of Al*3p-N (1), (2) anti-bonding interactions. Strong Al*-Al and Al*-N (2) anti-bonding interactions were commonly found at peak C K , and peaks B K and D K are mainly composed of strong Al*-Al and Al*-N (1) anti-bonding interactions [ Fig.…”

Section: Beyond "Reproduction"mentioning

confidence: 99%

“…2(a)]. In Al-L 2,3 edge, peak A L is composed of Al*s-N (1), (2) anti-bonding interactions and Al*d-N (1), (2) bonding interactions, the contribution of Al*s,d-N (1) and Al*d-Al anti-bonding interactions are more significant at peak B L , and strong Al*-Al anti-bonding interactions appear around peak D L [ Fig. 2(c) .…”

Section: Beyond "Reproduction"mentioning

confidence: 99%

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

Mizoguchi

2011

J. Ceram. Soc. Japan

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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/Al 2 O 3 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 SrTiO 3 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 HfO 2 phase transformation are demonstrated.©2011 The Ceramic Society of Japan. All rights reserved.Key-words : Structure-property relationships, EELS/XAFS, TEM/STEM, First principles calculation [Received February 14, 2011; Accepted March 8, 2011] General introductionCeramic materials have been widely used in mechanical and functional applications, and now be indispensable materials to sustain modern technologies. However, much higher performance and higher reliability are required to the ceramic materials to achieve further technology developments. In case of electroceramics, such as multi-layer ceramic capacitor and varistor, the size of their grains in electric devices becomes smaller and smaller, ca. 1¯m or less, and thus further property improvements of each grain and grain boundary are desired. To achieve this, clarification of atomic and electronic structures and finding the way to improve their properties are indispensable.Nowadays, atomic and electronic structure analysis with high resolutions and high accuracies is possible by the grace of recent instrumental and computational developments. In this review, atomic and electronic structure analysis of ceramic materials by combining electron energy loss spectroscopy (EELS), transmission electron microscopy (TEM), and first principles calculation are demonstrated. Experimental and theoretical EELS are discussed in Sec. 2, 1),2) and their applications to ceramic interfaces, Cu/Al 2 O 3 hetero interface 3) and SrTiO 3 grain boundary, 4)6) are presented in Sec. 3. At the end, state-of-the-art microscopy, spectroscopy, and first principles calculation are introduced. Theoretical calculation of ELNES and XANESNear ed...

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