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2016 | OriginalPaper | Buchkapitel

14. Calculating EELS

verfasst von : Vicki Keast

Erschienen in: Transmission Electron Microscopy

Verlag: Springer International Publishing

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Electron energy-loss spectroscopy (EELS) is a unique tool to measure electronic structure at the sub-nanometer or even atomic scale. From such measurements we can develop an understanding of materials’ properties and correlate them with the structure and composition. To achieve this we have to interpret the fine details in the spectrum in terms of the electronic structure and bonding. Our ability to perform this interpretation can be significantly enhanced by using a calculation, from first principles, of the electronic structure and, from there, a simulation of the expected EELS data. (Following W&C, we’ll always say EELS even when EEL might be grammatically correct – it is just too awkward) This chapter aims to introduce the physical concepts behind how these calculations are done. We’ll discuss the fine structure in the ionization edges (the energy-loss near-edge structure (ELNES)) and, to a lesser extent, valence EELS. …

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Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Z Kristallogr 220:567–570

Egerton RF, Whelan MJ (1974) Electron energy loss spectra of diamond, graphite and amorphous carbon. J Electron Spectrosc 3:232–236CrossRef

Gao SP, Pickard CJ, Perlov A, Milman V (2009) Core-level spectroscopy calculation and the plane wave psuedopotential method. J Phys: Condens Matter 21:104203

de Groot F (2001) High-resolution X-ray emission and X-ray absorption spectroscopy. Chem Rev 101:1779–1808CrossRef

de Groot F (2005) Multiplet effects in X-ray spectroscopy. Coordination Chem Rev 249:31–63CrossRef

Hébert C (2007) Practical aspects of running the WIEN2k code for electron spectroscopy. Micron 38:17–28CrossRef

Jorissen K, Rehr JJ, Verbeeck J (2010) Multiple scattering calculations of relativistic energy loss spectra. Phys Rev B 81:155108CrossRef

Kümmel S, Kronik L (2008) Orbital-dependent density functionals: Theory and applications. Rev Modern Phys 80:3–60CrossRef

Mizoguchi T, Tanaka I (2000) Core-hole effects on theoretical electron-energy-loss near-edge structure and near-edge x-ray absorption fine structure of MgO. Phys Rev B 61(3):2180–2187CrossRef

Moreno MS, Jorissen K, Rehr JJ (2007) Practical aspects of electron energy-loss spectroscopy (EELS) calculations with FEFF8. Micron 38:1–11CrossRef

Nelhiebel M, Schattschneider P, Blaha P, Schwarz K, Jouffrey B (1999) Theory of orientation sensitive near-edge fine-structure core-level spectroscopy. Phys Rev B 59(20):12807–12814CrossRef

Paxton AT (2005) Theory of the near-edge structure in electron energy loss spectroscopy. J. Electron Spectrosc Related Phenom 143:53–66

Rehr JJ, Albers RC (2000) Theoretical approaches to x-ray absorption fine structure. Rev Modern Phys 72(3):621–654CrossRef

Rehr JJ, Kas JJ, Prange MP, Sorini AP, Takimoto Y, Vila F (2009) Ab initio theory and calculations of X-ray spectra. CR Physique 10:548–549CrossRef

Schattschneider P, Hebert C, Franco H, Jouffrey B (2005) Anisotropic relativistic cross sections for inelastic electron scattering, and the magic angle. Phys Rev B72:045142CrossRef

Schwarz K, Blaha P, Madsen GKH (2002) Electronic structure calculations of solids using the WIEN2k package for material sciences. Computer Phys Comm 147:71–76CrossRef

Singh DJ, Nordstrom L (2005) Planewaves, Pseudopotentials, and the LAPW Method, 2nd edn. Springer, New York

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Titel: Calculating EELS
verfasst von: Vicki Keast
Verlag: Springer International Publishing
Buch: Transmission Electron Microscopy
Print ISBN: 978-3-319-26649-7

Electronic ISBN: 978-3-319-26651-0

Copyright-Jahr: 2016
DOI: https://doi.org/10.1007/978-3-319-26651-0_14

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