<?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>1665-3521</journal-id>
<journal-title><![CDATA[Superficies y vacío]]></journal-title>
<abbrev-journal-title><![CDATA[Superf. vacío]]></abbrev-journal-title>
<issn>1665-3521</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-35212024000100003</article-id>
<article-id pub-id-type="doi">10.47566/2024_syv37_1-240601</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Estudio de las propiedades electrónicas y ópticas del superconductor Sm 3x Y 3(1&#8722;x) Ba5Cu8O18 mediante el método LAPW+lo]]></article-title>
<article-title xml:lang="en"><![CDATA[Study of electronic and optical properties of Sm 3x Y 3(1&#8722;x) Ba5Cu8O18 superconductor using the LAPW+lo method]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Santillán-Gómez]]></surname>
<given-names><![CDATA[Tómas]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Puch Ceballos]]></surname>
<given-names><![CDATA[Felipe]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pérez-Arrieta]]></surname>
<given-names><![CDATA[María Leticia]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Autónoma de Zacatecas Unidad Acad. de Física ]]></institution>
<addr-line><![CDATA[Zacatecas Zac]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Autónoma de Zacatecas Unidad Acad. de Física ]]></institution>
<addr-line><![CDATA[Zacatecas Zac]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<volume>37</volume>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-35212024000100003&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-35212024000100003&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-35212024000100003&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[En este trabajo se presenta un cálculo de las propiedades electrónicas y ópticas, de la familia de superconductores de alta temperatura crítica (Tc &gt; 90 K) Sm 3x Y 3(1&#8722;x) Ba5Cu8O18 (Sm 3x Y 3(1&#8722;x) 58), para 0 &#8804; x &#8804; 1, así como las de Y1Ba2Cu3O7 (Y123) y las de Sm1Ba2Cu3O7 (Sm123), realizado utilizando el método de primeros principios LAPW+lo (por sus siglas en inglés, linearized augmented plane wave + local orbitals), dentro de la teoría DFT (density fuctional theory). La densidad de estados electrónicos (DOS, Density of States) y la conductividad óptica se calculan para cuatro estructuras cristalinas generadas al variar x (para x = 0; 1/3; 2/3; 1). El objetivo fue determinar la DOS (parcial y total) y la conductividad óptica a bajas energías. En particular el efecto de los orbitales f del Sm cerca de la energía de Fermi (E  f ). Se encontró que al sustituir átomos de Sm por los de Y, la DOS total se ve afectada alrededor de E  f , debido a la contribución de los orbitales f del Sm. Cuando el sistema cuenta con dos átomos de Y y uno de Sm (Sm1Y258). el valor de la DOS total en la E  f aumenta 547 % con respecto al compuesto Y358, Cuando el sistema cuenta con 2 átomos de Sm y uno de Y (Sm2Y158), el valor de la DOS total en la E  f aumenta 1043 % con respecto al compuesto Y358. Mientras que para el caso del Sm358, aumenta 1432 %. Para el Sm123 y Sm358 la conductividad óptica presenta un pico cercano al origen. Mientras que para el Y358 no presenta ningún pico en la conductividad y presentando valores muy bajos cerca al origen. Para los casos x=1/3 y 2/3 encontramos que la conductividad se ve modificada cerca del origen. El valor más alto ocurre para el sistema que contiene dos átomos de Sm, esto fue a 0.14 eV.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract This work presents a calculation of the electronic and optical properties of the family of high critical temperature superconductors (Tc &gt; 90 K) Sm 3x Y 3(1&#8722;x) Ba5Cu8O18 (Sm 3x Y 3(1&#8722;x) 58), para 0 &#8804; x &#8804; 1, as well as those of Y1Ba2Cu3O7 (Y123) and those of Sm1Ba2Cu3O7 (Sm123), carried out using the first principles method LAPW+lo (linearized augmented plane wave + local orbitals), within the DFT theory (density functional theory). The Density of Electronic States (DOS) and optical conductivity are calculated for four crystal structures generated by varying x (for x = 0; 1/3; 2/3; 1). The objective was determined. DOS (partial and total) and optical conductivity at low energies. In particular the effect of the f orbitals of Sm near the Fermi energy (E  f ). It was found that by substituting Sm atoms for Y atoms, the total DOS is affected around E  f due to the contribution of the Sm f orbitals. When the system has two atoms of Y and one of Sm (Sm1Y258). The value of the total DOS in the E  f increases 547% with respect to the compound Y358. When the system has 2 atoms of Sm and one of Y (Sm2Y158), the value of the total DOS in the E  f increases 1043% with respect to the compound Y358. While in the case of Sm358, it increases 1432%. For Sm123 and Sm358 the optical conductivity presents a peak near the origin. While for Y358 it does not present any peak in conductivity and presents very low values near the origin. For the cases x = 1/3 and 2/3 we find that the conductivity is modified near the origin. The highest value occurs for the system containing two Sm atoms, this was at 0.14 eV.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Densidad de estados electrónicos]]></kwd>
<kwd lng="es"><![CDATA[Sm3xY3(1&#8722;x)58]]></kwd>
<kwd lng="es"><![CDATA[Orbitales f]]></kwd>
<kwd lng="es"><![CDATA[Conductividad óptica]]></kwd>
<kwd lng="en"><![CDATA[Density of electronic states]]></kwd>
<kwd lng="en"><![CDATA[Sm3xY3(1&#8722;x)58]]></kwd>
<kwd lng="en"><![CDATA[f-orbitals]]></kwd>
<kwd lng="en"><![CDATA[Optical conductivity]]></kwd>
</kwd-group>
</article-meta>
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<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Schwarz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Tran]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Laskowski]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Madsen]]></surname>
<given-names><![CDATA[G.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Marks]]></surname>
<given-names><![CDATA[L.D.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>2020</year>
<volume>152</volume>
<numero>074101</numero>
<issue>074101</issue>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
