<?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>0035-001X</journal-id>
<journal-title><![CDATA[Revista mexicana de física]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. mex. fis.]]></abbrev-journal-title>
<issn>0035-001X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Física]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0035-001X2022000500002</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.68.050501</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Structural, mechanical, electronic, and thermoelectric properties of new semiconducting d0 quaternary Heusler compounds CaKNaZ (Z =Si, Ge, Sn). A density functional theory study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gheriballah]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
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<contrib contrib-type="author">
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<surname><![CDATA[Chahed]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
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</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Benazzouzi]]></surname>
<given-names><![CDATA[Y.]]></given-names>
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<surname><![CDATA[Rozale]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Sidi Bel-Abbes Condensed Matter and Sustainable Development Laboratory ]]></institution>
<addr-line><![CDATA[Sidi Bel-Abbes ]]></addr-line>
<country>Algeria</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>10</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>10</month>
<year>2022</year>
</pub-date>
<volume>68</volume>
<numero>5</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2022000500002&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2022000500002&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2022000500002&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Due to the increasing demand for energy, the development of new and good thermoelectric (TE) materials is vital. In this study, ab initio calculations, based on the density functional theory (DFT) using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method were performed to explore the structural, mechanical, electronic, and thermoelectric properties of quaternary alloys CaKNaZ (Z = Si, Ge, Sn) with quaternary Heusler structure. Optimization calculations confirmed the most stable structure for CaKNaZ (Z = Si, Ge, Sn) compounds is Y1-type in the non-magnetic phase. All of the compounds have been shown to behave like semiconductors, with band gaps of 0.84(1.34), 0.44(1.33), and 0.68(1.15), for CaKNaSi, CaKNaGe, and CaKNaSn respectively, using GGA(GGA-mbj) methods. The theoretical study of thermoelectric properties for CaKNaZ (Z = Si, Ge, Sn) was carried out by Boltzmann theory as implemented in BoltzTraP code. We have obtained a high figure of merit at moderate temperatures, indicating that the alloys under study can be used for thermoelectric applications.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Ab initio calculations]]></kwd>
<kwd lng="en"><![CDATA[quaternary Heusler compounds]]></kwd>
<kwd lng="en"><![CDATA[semiconductors]]></kwd>
<kwd lng="en"><![CDATA[thermoelectric properties]]></kwd>
<kwd lng="en"><![CDATA[density functional theory]]></kwd>
<kwd lng="en"><![CDATA[full potential linearized augmented plane wave]]></kwd>
</kwd-group>
</article-meta>
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