Theoretical ELNES using one-particle and multi-particle calculations

Mizoguchi, Teruyasu; Olovsson, Weine; Ikeno, Hidekazu; Tanaka, Isao

doi:10.1016/j.micron.2010.05.011

Cited by 79 publications

(63 citation statements)

References 70 publications

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“…1b), as extensively discussed in Refs. [46][47][48][49][50][51]. In anatase the lowest-energy feature corresponds to an intense bound exciton, A1, with a binding energy of 3.42 eV.…”

Section: Resultsmentioning

confidence: 99%

Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

2017

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We present an ab initio study of core excitations of solid-state materials focusing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we investigate three different absorption edges of three materials, spanning a broad energy window, with transition energies between a few hundred to thousands of eV. Specifically, we consider excitations from the Ti K edge in rutile and anatase TiO2, from the Pb M4 edge in PbI2, and from the Ca L2,3 edge in CaO. We show that the electronhole attraction rules x-ray absorption for deep core states, when local fields play a minor role. On the other hand, the local-field effects introduced by the exchange interaction between the excited electron and the hole dominate excitation processes from shallower core levels, separated by a spin-orbit splitting of a few eV. Our approach yields absorption spectra in good agreement with available experimental data, and allows for an in-depth analysis of the results, revealing the electronic contributions to the excitations, as well as their spatial distribution.

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“…1b), as extensively discussed in Refs. [46][47][48][49][50][51]. In anatase the lowest-energy feature corresponds to an intense bound exciton, A1, with a binding energy of 3.42 eV.…”

Section: Resultsmentioning

confidence: 99%

Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

2017

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“…[16][17][18][19][20] Since oxygen vacancy formation results in the increase in the number of the Mn 3d electrons, the intensity and the position of a can be sensitive to the oxidation state of Mn and the oxygen vacancy content. In addition, it was also reported that the small peak a Ã in the O-K edge is due to hybridization with the Mn 3d t 2g band, which gives us information about the crystal-field t 2g / e g splitting.…”

Section: Resultsmentioning

confidence: 99%

“…20 The shift in the peak a Ã is accounted for by the fact that the t 2g / e g splitting becomes larger by the presence of one more electron for Mn 3+ than for Mn 4+ . These spectral changes are similar to that reported for La 1−x Ca X MnO 3 ͑LCMO͒.…”

Section: Resultsmentioning

confidence: 99%

Quantitative analyses of oxidation states for cubic SrMnO3 and orthorhombic SrMnO2.5 with electron energy loss spectroscopy

Kobayashi

Tokuda

Mizoguchi

et al. 2010

Journal of Applied Physics

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The oxidation state of Mn in cubic SrMnO 3 and orthorhombic SrMnO 2.5 was investigated by electron energy loss ͑EEL͒ spectroscopy. Change in the oxidation state of Mn produced some spectral changes in the O-K edge as well as in the Mn-L 2,3 edge EEL spectra. This study demonstrated that the oxidation state of Mn and the amount of oxygen vacancies in cubic SrMnO 3 and orthorhombic SrMnO 2.5 could be quantified by analyzing the features of the O-K edge spectrum and the Mn L 3 / L 2 ratio in the Mn-L 2,3 edge spectrum. Our quantitative analysis showed that the spectral changes in the Mn-L 2,3 edge were mainly caused by the oxidation state of Mn, whereas those in the O-K edge could be sensitive to both the oxidation state of Mn and to lattice distortions.

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“…Low-loss EELS spectra contain many excitation processes including volume and surface plasmons, interband transitions and semi-core states transitions which can confound the identification of specific features (Garcia de Abajo, 2010; Lajaunie et al, 2013;Moreau & Boucher, 2012). XAS and core-loss EELS spectra are also not simple -ionization edges can overlap (Hakouk et al, 2013;Panchakarla et al, 2015) and the physical phenomena behind the white line intensity ratio and near-edge fine structures are highly complex (Krüger, 2010;Mizoguchi et al, 2010;Arenal et al, 2014b;Lajaunie et al, 2015;). Different approaches have been proposed to tackle this (ideally a complete study should include multiple approaches (Danet et al, 2010;Arenal et al, 2014b;Lajaunie et al, 2015)).…”

Section: Introductionmentioning

confidence: 99%

A Complete Overhaul of the Electron Energy-Loss Spectroscopy and X-Ray Absorption Spectroscopy Database: eelsdb.eu

Ewels

Sikora²,

Serin

et al. 2016

Microsc Microanal

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The Electron Energy-Loss Spectroscopy (EELS) and X-ray Absorption Spectroscopy (XAS) database has been completely rewritten, with an improved design, user interface and a 3 number of new tools. The database is accessible at https://eelsdb.eu/ and can now be used without registration. The submission process has been streamlined to encourage spectrum submissions and the new design gives greater emphasis on contributors' original work by highlighting their papers. With numerous new filters and a powerful search function, it is now simple to explore the database of several hundred of EELS and XAS spectra. Interactive plots allow spectra to be overlaid, facilitating online comparison. An application-programming interface has been created, allowing external tools and software to easily access the information held within the database. In addition to the database itself, users can post and manage job adverts and read the latest news and events regarding the EELS and XAS communities. In accordance with the ongoing drive towards open access data increasingly demanded by funding bodies, the database will facilitate open access data sharing of EELS and XAS spectra.

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Theoretical ELNES using one-particle and multi-particle calculations

Cited by 79 publications

References 70 publications

Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

Quantitative analyses of oxidation states for cubic SrMnO3 and orthorhombic SrMnO2.5 with electron energy loss spectroscopy

A Complete Overhaul of the Electron Energy-Loss Spectroscopy and X-Ray Absorption Spectroscopy Database: eelsdb.eu

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