The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure
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| Format: | Artículo científico |
| Language: | en |
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Universidad de Guanajuato
2021
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| _version_ | 1876447722299457536 |
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| author | Gildardo Rivas Valles |
| author_facet | Gildardo Rivas Valles |
| contents | The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure Gildardo Rivas Valles Multidisciplinarias (Ciencias Sociales) XAFS photo first absorption spectroscopy A procedure to obtain a photoabsorption spectrum assembled from first-principles calculations made with the FEFF 9 spectroscopy package is presented. The calculation consists of obtaining the absorption cross-section of electromagnetic radiation for each electronic shell of an atom inside a solid; the total value is obtained by the sum of the contributions of all shells. A complete spectrum is shown for metallic copper as an example, covering values from ultraviolet above 10 eV (approximately) to x-rays. The spectrum is compared selectively with values from frequently used tables and with results taken from the literature. The advantages of the FEFF 9 package and its limitations are compared; as well, the preliminary nature of the presented results and the need for convergence studies are highlighted, suggesting future work. 2021 artículo científico 0188-6266 https://www.redalyc.org/articulo.oa?id=41669727043 https://www.redalyc.org/journal/416/41669727043/ https://www.redalyc.org/journal/416/41669727043/html/ https://www.redalyc.org/journal/416/41669727043/41669727043.epub https://www.redalyc.org/journal/416/41669727043/movil 10.15174/au.2021.3214 en http://www.redalyc.org/revista.oa?id=416 Acta Universitaria application/pdf Universidad de Guanajuato Acta Universitaria (México) Vol.31 |
| format | Artículo científico |
| id | redalyc_41669727043 |
| institution | Redalyc |
| language | en |
| publishDate | 2021 |
| publisher | Universidad de Guanajuato |
| spellingShingle | The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure Gildardo Rivas Valles Multidisciplinarias (Ciencias Sociales) XAFS photo first absorption spectroscopy The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure Gildardo Rivas Valles Multidisciplinarias (Ciencias Sociales) XAFS photo first absorption spectroscopy A procedure to obtain a photoabsorption spectrum assembled from first-principles calculations made with the FEFF 9 spectroscopy package is presented. The calculation consists of obtaining the absorption cross-section of electromagnetic radiation for each electronic shell of an atom inside a solid; the total value is obtained by the sum of the contributions of all shells. A complete spectrum is shown for metallic copper as an example, covering values from ultraviolet above 10 eV (approximately) to x-rays. The spectrum is compared selectively with values from frequently used tables and with results taken from the literature. The advantages of the FEFF 9 package and its limitations are compared; as well, the preliminary nature of the presented results and the need for convergence studies are highlighted, suggesting future work. 2021 artículo científico 0188-6266 https://www.redalyc.org/articulo.oa?id=41669727043 https://www.redalyc.org/journal/416/41669727043/ https://www.redalyc.org/journal/416/41669727043/html/ https://www.redalyc.org/journal/416/41669727043/41669727043.epub https://www.redalyc.org/journal/416/41669727043/movil 10.15174/au.2021.3214 en http://www.redalyc.org/revista.oa?id=416 Acta Universitaria application/pdf Universidad de Guanajuato Acta Universitaria (México) Vol.31 |
| title | The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure |
| topic | Multidisciplinarias (Ciencias Sociales) XAFS photo first absorption spectroscopy |
| url | https://www.redalyc.org/articulo.oa?id=41669727043 https://www.redalyc.org/journal/416/41669727043/ https://www.redalyc.org/journal/416/41669727043/html/ https://www.redalyc.org/journal/416/41669727043/41669727043.epub https://www.redalyc.org/journal/416/41669727043/movil |