<?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>S0035-001X2020000500604</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.66.604</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Berber]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Nour Bouzouira]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Abid]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Boudali]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Moujri]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Centre Universitaire Nour Bachir  ]]></institution>
<addr-line><![CDATA[El Bayadh ]]></addr-line>
<country>Algérie</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Centre Universitaire Nour Bachir Laboratoire d&#8217;Instrumentation et Matériaux Avancés ]]></institution>
<addr-line><![CDATA[El-Bayadh ]]></addr-line>
<country>Algérie</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,University of Djillali Liabes Laboratory of Physical Chemistry of Advanced Materials ]]></institution>
<addr-line><![CDATA[Sidi-Bel-Abbes ]]></addr-line>
<country>Algeria</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Djillali Liabes University Research Center Applied Materials Laboratory]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Algeria</country>
</aff>
<aff id="Af5">
<institution><![CDATA[,University of Saida Laboratory of Physico-Chemical Studies ]]></institution>
<addr-line><![CDATA[Saida ]]></addr-line>
<country>Algeria</country>
</aff>
<aff id="Af6">
<institution><![CDATA[,Université Hassan II de Casablanca Faculté des Sciences Ain-Chock Renewable Energy Laboratory and dynamic systems]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Morocco</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>10</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>10</month>
<year>2020</year>
</pub-date>
<volume>66</volume>
<numero>5</numero>
<fpage>604</fpage>
<lpage>609</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2020000500604&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2020000500604&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2020000500604&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In this study, we have investigated the structural, electronic, and magnetic properties of the Rb2NaVF6 compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchangecorrelation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaVF6 are in good agreement with the available experimental data. Rb2NaVF6 exhibits a halfmetallic ferromagnetic feature with a spin polarization of 100% at the Fermi level and a direct large half-metallic gap of 3.582 eV. The total magnetic moments are 2 µB. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[TB-mBJ]]></kwd>
<kwd lng="en"><![CDATA[electronic structures]]></kwd>
<kwd lng="en"><![CDATA[half-metallic ferromagnetic]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wolf]]></surname>
<given-names><![CDATA[S. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Spintronics: A Spin-Based Electronics Vision for the Future]]></article-title>
<source><![CDATA[Science]]></source>
<year>2001</year>
<volume>294</volume>
</nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umesh]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Mittal]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A survey of spintronic architectures for processing-in-memory and neural networks]]></article-title>
<source><![CDATA[J. Syst. Archit.]]></source>
<year>2019</year>
<volume>97</volume>
</nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yao]]></surname>
<given-names><![CDATA[K. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Gao]]></surname>
<given-names><![CDATA[G. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[Z. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhu]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study]]></article-title>
<source><![CDATA[Solid State Commun]]></source>
<year>2005</year>
<volume>133</volume>
</nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gao]]></surname>
<given-names><![CDATA[G. Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Half-metallic ferromagnetism in zinc blende CaC, SrC, and BaC from first principles]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>2007</year>
<volume>75</volume>
</nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Laroussi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[First-Principles Calculations of the Structural, Electronic and Magnetic Properties of Mn-Doped InSb by Using mBJ Approximation for Spintronic Application]]></article-title>
<source><![CDATA[Acta Phys. Pol. A]]></source>
<year>2019</year>
<volume>135</volume>
</nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Laroussi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The effect of substitution of Cr impurities at the In sites on the structural, electronic and magnetic properties of InSb: a DFT study within mBJ potential]]></article-title>
<source><![CDATA[Appl. Phys. A]]></source>
<year>2019</year>
<volume>125</volume>
</nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Monir]]></surname>
<given-names><![CDATA[M. E. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Density functional theory investigation of half-metallic ferromagnetism in V-doped GaP alloys]]></article-title>
<source><![CDATA[J. Magn. Magn. Mater.]]></source>
<year>2020</year>
<volume>497</volume>
</nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Khan]]></surname>
<given-names><![CDATA[M. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Shi]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Zou]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Ali]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al,Co) co-doped ZnS]]></article-title>
<source><![CDATA[Comput. Mater. Sci.]]></source>
<year>2020</year>
<volume>174</volume>
</nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Marquina]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Quintero]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Ruette]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Bentarcurt]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Theoretical study of Mn doping effects and O or Zn vacancies on the magnetic properties in wurtzite ZnO]]></article-title>
<source><![CDATA[Chin. J. Phys.]]></source>
<year>2020</year>
<volume>63</volume>
</nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mir]]></surname>
<given-names><![CDATA[S. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Gupta]]></surname>
<given-names><![CDATA[D. C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Exploration of uranium double perovskites Ba2MUO6 (M=Co, Ni) for magnetism, spintronic and thermoelectric applications]]></article-title>
<source><![CDATA[J. Magn. Magn. Mater.]]></source>
<year>2020</year>
<volume>493</volume>
</nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Iasir]]></surname>
<given-names><![CDATA[A. R. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic and magnetic properties of perovskite selenite and tellurite compounds: CoSeO3, NiSeO3, CoTeO3, and NiTeO3]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>2020</year>
<volume>101</volume>
</nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abada]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Marbouh]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Study of New d0 Half-Metallic Half-Heusler Alloy MgCaB: First-Principles Calculations]]></article-title>
<source><![CDATA[J. Supercond. Nov. Magn.]]></source>
<year>2020</year>
<volume>33</volume>
</nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Perdew]]></surname>
<given-names><![CDATA[J. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Burke]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Ernzerhof]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Generalized Gradient Approximation Made Simple]]></article-title>
<source><![CDATA[Phys. Rev. Lett.]]></source>
<year>1996</year>
<volume>77</volume>
</nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Becke]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[E. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A simple effective potential for exchange]]></article-title>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>2006</year>
<volume>124</volume>
</nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tran]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential]]></article-title>
<source><![CDATA[Phys. Rev. Lett.]]></source>
<year>2009</year>
<volume>102</volume>
</nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kohn]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Sham]]></surname>
<given-names><![CDATA[L. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Self-Consistent Equations Including Exchange and Correlation Effects]]></article-title>
<source><![CDATA[Phys. Rev.]]></source>
<year>1965</year>
<volume>140</volume>
</nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Schwarz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Madsen]]></surname>
<given-names><![CDATA[G. K. H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic structure calculations of solids using the WIEN2k package for material sciences]]></article-title>
<source><![CDATA[Comput. Phys. Commun.]]></source>
<year>2002</year>
<volume>147</volume>
</nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[WIEN2k: An APW+lo program for calculating the properties of solids]]></article-title>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hoppe]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Madelung Constants]]></article-title>
<source><![CDATA[Angew. Chemie Int. Ed. Engl.]]></source>
<year>1966</year>
<volume>5</volume>
</nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Alter]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Hoppe]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Über Hexafluorovanadate(III). Cs2MVF6 und Rb2MVF6 (M=Tl, K und Na); mit einer Bemerkung über Na3VF6]]></article-title>
<source><![CDATA[Z. Anorg. Allg. Chemie]]></source>
<year>1975</year>
<volume>412</volume>
</nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Birch]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Finite Elastic Strain of Cubic Crystals]]></article-title>
<source><![CDATA[Phys. Rev.]]></source>
<year>1947</year>
<volume>71</volume>
</nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tran]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Schwarz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Band gap calculations with Becke-Johnson exchange potential]]></article-title>
<source><![CDATA[J. Phys. Condens. Matter]]></source>
<year>2007</year>
<volume>19</volume>
</nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bai]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The effects of alloyin element Co on Ni-Mn-Ga ferromagnetic shape memory alloys from first-principles calculations]]></article-title>
<source><![CDATA[Appl. Phys. Lett.]]></source>
<year>2011</year>
<volume>98</volume>
</nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sanvito]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ordejon]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Hill]]></surname>
<given-names><![CDATA[N. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[First-principles study of´ the orgin and nature of ferromagnetism in Ga1&#8722;xMnxAs]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>2001</year>
<volume>63</volume>
</nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Raebiger]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Ayuela]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Nieminen]]></surname>
<given-names><![CDATA[R. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Intrinsic hole localization mechanism in magnetic semiconductors]]></article-title>
<source><![CDATA[J. Phys. Condens. Matter]]></source>
<year>2004</year>
<volume>16</volume>
</nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Verma]]></surname>
<given-names><![CDATA[U. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Devi]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Bisht]]></surname>
<given-names><![CDATA[P. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Rajaram]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Cd1&#8722;xMnxTe in zinc blende phase]]></article-title>
<source><![CDATA[J. Magn. Magn. Mater.]]></source>
<year>2011</year>
<volume>323</volume>
</nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Moruzzi]]></surname>
<given-names><![CDATA[V. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Janak]]></surname>
<given-names><![CDATA[J. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Williams]]></surname>
<given-names><![CDATA[A. R.]]></given-names>
</name>
</person-group>
<source><![CDATA[Calculated electronic properties of metals]]></source>
<year>2013</year>
<publisher-loc><![CDATA[Amsterdam ]]></publisher-loc>
<publisher-name><![CDATA[Elsevier]]></publisher-name>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
