First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids
We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contrib...
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| Published in | Journal of electron spectroscopy and related phenomena Vol. 178; no. C; pp. 88 - 99 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
01.05.2010
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| Abstract | We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in X-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core–core–core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented. |
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| AbstractList | We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in X-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented. |
| Author | Marten, Tobias Holmström, Erik Olovsson, Weine Johansson, Börje Abrikosov, Igor A. |
| Author_xml | – sequence: 1 givenname: Weine surname: Olovsson fullname: Olovsson, Weine email: weine.olovsson@gmail.com organization: Department of Materials Science and Engineering, Kyoto University, Yoshida Honmachi, Sakyo-ku, Kyoto 606-8501, Japan – sequence: 2 givenname: Tobias surname: Marten fullname: Marten, Tobias organization: Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden – sequence: 3 givenname: Erik surname: Holmström fullname: Holmström, Erik organization: Instituto de Física, Universidad Austral de Chile, Valdivia, Chile – sequence: 4 givenname: Börje surname: Johansson fullname: Johansson, Börje organization: Department of Physics and Materials Science, Uppsala University, P.O. Box 530, SE-751 21 Uppsala, Sweden – sequence: 5 givenname: Igor A. surname: Abrikosov fullname: Abrikosov, Igor A. organization: Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden |
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| Keywords | 71.15.−m Metallic alloys Auger kinetic energy 79.60.Ht 79.60.Jv 79.20.Fv Disordered materials 71.23.−k Core-level shift |
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| Snippet | We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first... |
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| SubjectTerms | Auger kinetic energy Augers Binding energy Core-level shift Disordered materials Engineering physics Kinetic energy Material physics with surface physics Materialfysik med ytfysik Mathematical analysis Metallic alloys Pictures Screening TECHNOLOGY TEKNIKVETENSKAP Teknisk fysik X-ray photoelectron spectroscopy |
| Title | First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids |
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