<?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>S0035-001X2023000100012</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.69.011003</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Phase stability, mechanical, electronic, magnetic and thermodynamic properties of the Pd2PrX(X=Cl, F) compounds: An Ab-initio study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Benatmane]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Affane]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Bouali]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Bouadjemi]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Cherid]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Benstaali]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Université Abdelhamid Ibn Badis de Mostaganem Faculté des Sciences et techniques Département des sciences et techniques]]></institution>
<addr-line><![CDATA[Mostaganem ]]></addr-line>
<country>Algeria</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Université Djillali Liabčs de Sidi Bel-Abbčs Laboratoire de Modélisation et Simulation en Sciences des Matériaux ]]></institution>
<addr-line><![CDATA[Sidi Bel-Abbčs ]]></addr-line>
<country>Algeria</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,University of Science and Technology Houari Boumediene Power equipment Characterization and Diagnosis Laboratory ]]></institution>
<addr-line><![CDATA[Algiers ]]></addr-line>
<country>Algeria</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>02</month>
<year>2023</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>02</month>
<year>2023</year>
</pub-date>
<volume>69</volume>
<numero>1</numero>
<fpage>0</fpage>
<lpage>0</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2023000100012&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2023000100012&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2023000100012&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Many of the known examples of half-metallic ferromagnets HMF are oxides, sulfides, or Heusler alloys have attracted some interest for their potential use in spintronics. In order to achieve such understanding we have performed an ab-initio calculations with spin polarization using plane-wave pseudo potential technique based on the density-functional theory (DFT), the exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA), whereas for the treatment of on-site electron-electron correlations the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) are applied for the calculation of the structural, electronic, elastic and magnetic properties of Pd2PrX (X=Cl, F). The results showed that for Pd2PrCl and Pd2PrF, Hg2CuTi-type structure is energetically more stable than Cu2MnAl-type structure at the equilibrium volume. Electronically, Pd2PrCl and Pd2PrF exhibit half-metallicity with small band gaps of 0.06 and 0.25 eV respectively with GGA-PBE+U in the spin-down channels whereas spin-up channels are conducting. The calculated total magnetic moment of 2.00 &#956;B per formula unit is very close to integer value and agree well with the Slater-Pauling rules (   M  t o t = 34 -   Z  t o t), where the magnetic moment is basically carried by Pr atoms. However, the elastic properties show that Pd2PrX (X=Cl, F) compounds are ductile and anisotropic according to the analysis of B/G and Cauchy&#8217;s pressure. The Thermodynamic properties were also analyzed using the quasi-harmonic Debye model. Both the compounds are found structurally stable.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[electronic properties]]></kwd>
<kwd lng="en"><![CDATA[structural properties]]></kwd>
<kwd lng="en"><![CDATA[full-heusler]]></kwd>
<kwd lng="en"><![CDATA[half-metallicity]]></kwd>
<kwd lng="en"><![CDATA[elastic properties]]></kwd>
<kwd lng="en"><![CDATA[thermodynamic properties]]></kwd>
</kwd-group>
</article-meta>
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