<?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>S0035-001X2023000401002</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.69.041002</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[First-principles investigation of the structural, electronic and optical properties of Zn2NbN3]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
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<surname><![CDATA[Hassine]]></surname>
<given-names><![CDATA[S.]]></given-names>
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<given-names><![CDATA[O.]]></given-names>
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<surname><![CDATA[Takassa]]></surname>
<given-names><![CDATA[R.]]></given-names>
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<xref ref-type="aff" rid="Aff"/>
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<surname><![CDATA[Elfatouaki]]></surname>
<given-names><![CDATA[F.]]></given-names>
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<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Choukri]]></surname>
<given-names><![CDATA[O.]]></given-names>
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<surname><![CDATA[Ijdiyaou]]></surname>
<given-names><![CDATA[Y.]]></given-names>
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<contrib contrib-type="author">
<name>
<surname><![CDATA[Ibnouelghazi]]></surname>
<given-names><![CDATA[E. A.]]></given-names>
</name>
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</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Abouelaoualim]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Cadi Ayyad University Faculty of Sciences Semlalia Department of Physics]]></institution>
<addr-line><![CDATA[Marrakech ]]></addr-line>
<country>Marruecos</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2023</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2023</year>
</pub-date>
<volume>69</volume>
<numero>4</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2023000401002&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2023000401002&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2023000401002&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[An ab initio study using density functional theory (DFT) is carried out to explore the structural, electronic, and optical properties of Zn2NbN3 compound. The structural properties of this compound are determined by using the approximation (GGA-PBE) as implemented in WIEN2k. The calculated lattice parameters of the Zn2NbN3 compound are found to be a = 9.91 Å, b = 5.81 Å and c = 5.44 Å. The calculated electronic band structure and density of states indicate that the Zn2NbN3 compound is a wide gap semiconductor with a direct band gap of 2.5 eV. The different contributions of the electronic orbitals are discussed using the total and partial DOS with PBE and TB-mBJ approximations, which shows significant contributions from the Nb-d and N-p orbitals. The optical properties such as dielectric function, refractive index, absorption coefficient, and extinction coefficient are calculated and discussed.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Zn2NbN3 ternary compound]]></kwd>
<kwd lng="en"><![CDATA[Band structure]]></kwd>
<kwd lng="en"><![CDATA[dielectric function]]></kwd>
<kwd lng="en"><![CDATA[refractive index]]></kwd>
<kwd lng="en"><![CDATA[density functional theory]]></kwd>
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