<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0188-6266</journal-id>
<journal-title><![CDATA[Acta universitaria]]></journal-title>
<abbrev-journal-title><![CDATA[Acta univ]]></abbrev-journal-title>
<issn>0188-6266</issn>
<publisher>
<publisher-name><![CDATA[Universidad de Guanajuato, Dirección de Investigación y Posgrado]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0188-62662021000100141</article-id>
<article-id pub-id-type="doi">10.15174/au.2021.3214</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure]]></article-title>
<article-title xml:lang="es"><![CDATA[La construcción de un espectro de foto-absorción utilizando el paquete FEFF 9: un procedimiento detallado]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Rivas Valles]]></surname>
<given-names><![CDATA[Gildardo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Autónoma de Ciudad Juárez Instituto de Ingeniería y Tecnología Departamento de Física y Matemáticas]]></institution>
<addr-line><![CDATA[Juárez Chihuahua]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2021</year>
</pub-date>
<volume>31</volume>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0188-62662021000100141&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0188-62662021000100141&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0188-62662021000100141&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract 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.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se presenta un procedimiento para la obtención de un espectro de foto-absorción ensamblado a partir de cálculos de primeros principios hechos con el paquete de espectroscopía FEFF 9. El cálculo consiste en obtener la sección transversal de absorción de la radiación electromagnética para cada capa electrónica de un átomo dentro de un sólido; el valor total se obtiene al sumar las contribuciones de todas las capas. Se muestra un espectro completo para cobre metálico como ejemplo, cubriendo valores de ultravioleta arriba de los 10 eV (aproximadamente) hasta rayos X. Dicho espectro se compara de modo selectivo con valores de tablas de uso frecuente y con resultados tomados de la literatura. Se contrastan las ventajas del paquete FEFF 9 y sus limitaciones, y se resalta lo preliminar de los resultados presentados así como la necesidad de estudios de convergencia, sugiriendo trabajo a futuro.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[XAFS]]></kwd>
<kwd lng="en"><![CDATA[photo-absorption]]></kwd>
<kwd lng="en"><![CDATA[spectroscopy]]></kwd>
<kwd lng="en"><![CDATA[first-principles calculations]]></kwd>
<kwd lng="es"><![CDATA[XAFS]]></kwd>
<kwd lng="es"><![CDATA[foto-absorción]]></kwd>
<kwd lng="es"><![CDATA[espectroscopía]]></kwd>
<kwd lng="es"><![CDATA[cálculos de primeros principios]]></kwd>
</kwd-group>
</article-meta>
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