Ab initio study of the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn
Identifieur interne : 002069 ( Main/Repository ); précédent : 002068; suivant : 002070Ab initio study of the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn
Auteurs : RBID : Pascal:12-0311621Descripteurs français
- Pascal (Inist)
- Calcul ab initio, Méthode fonctionnelle densité, Calcul APW, Approximation gradient généralisé, Approximation densité spin locale, Paramètre cristallin, Module compression, Constante élasticité, Structure bande, Alliage ternaire, Moment magnétique, Cuivre alliage, Gadolinium alliage, Indium alliage, Argent alliage, Matériau ferromagnétique, Alliage Heusler, Or alliage, Cu2GdIn.
English descriptors
- KwdEn :
- APW calculations, Ab initio calculations, Band structure, Bulk modulus, Copper alloys, Density functional method, Elastic constants, Ferromagnetic materials, Gadolinium alloys, Generalized gradient approximation, Gold alloys, Heusler alloys, Indium alloys, Lattice parameters, Local spin density approximation, Magnetic moments, Silver alloys, Ternary alloys.
Abstract
We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X2GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio study of the structural, electronic, elastic and magnetic properties of Cu<sub>2</sub>GdIn, Ag<sub>2</sub>GdIn and Au<sub>2</sub>GdIn</title><author><name sortKey="Berri, Saadi" uniqKey="Berri S">Saadi Berri</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of sciences, University of Setif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Department of Physics, Faculty of sciences, University of Setif</wicri:noRegion></affiliation></author><author><name sortKey="Maouche, Djamel" uniqKey="Maouche D">Djamel Maouche</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratory for Developing New Materials and their Characterizations, University of Setif</s1><s3>DZA</s3><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laboratory for Developing New Materials and their Characterizations, University of Setif</wicri:noRegion></affiliation></author><author><name sortKey="Zerarga, Fares" uniqKey="Zerarga F">Fares Zerarga</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of sciences, University of Setif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Department of Physics, Faculty of sciences, University of Setif</wicri:noRegion></affiliation></author><author><name sortKey="Medkour, Youcef" uniqKey="Medkour Y">Youcef Medkour</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of sciences, University of Setif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Department of Physics, Faculty of sciences, University of Setif</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">12-0311621</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0311621 INIST</idno><idno type="RBID">Pascal:12-0311621</idno><idno type="wicri:Area/Main/Corpus">001A46</idno><idno type="wicri:Area/Main/Repository">002069</idno></publicationStmt><seriesStmt><idno type="ISSN">0921-4526</idno><title level="j" type="abbreviated">Physica, B Condens. matter</title><title level="j" type="main">Physica. B, Condensed matter</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Ab initio calculations</term><term>Band structure</term><term>Bulk modulus</term><term>Copper alloys</term><term>Density functional method</term><term>Elastic constants</term><term>Ferromagnetic materials</term><term>Gadolinium alloys</term><term>Generalized gradient approximation</term><term>Gold alloys</term><term>Heusler alloys</term><term>Indium alloys</term><term>Lattice parameters</term><term>Local spin density approximation</term><term>Magnetic moments</term><term>Silver alloys</term><term>Ternary alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term><term>Méthode fonctionnelle densité</term><term>Calcul APW</term><term>Approximation gradient généralisé</term><term>Approximation densité spin locale</term><term>Paramètre cristallin</term><term>Module compression</term><term>Constante élasticité</term><term>Structure bande</term><term>Alliage ternaire</term><term>Moment magnétique</term><term>Cuivre alliage</term><term>Gadolinium alliage</term><term>Indium alliage</term><term>Argent alliage</term><term>Matériau ferromagnétique</term><term>Alliage Heusler</term><term>Or alliage</term><term>Cu2GdIn</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu<sub>2</sub>GdIn, Ag<sub>2</sub>GdIn and Au<sub>2</sub>GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X<sub>2</sub>GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0921-4526</s0></fA01><fA03 i2="1"><s0>Physica, B Condens. matter</s0></fA03><fA05><s2>407</s2></fA05><fA06><s2>17</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Ab initio study of the structural, electronic, elastic and magnetic properties of Cu<sub>2</sub>GdIn, Ag<sub>2</sub>GdIn and Au<sub>2</sub>GdIn</s1></fA08><fA11 i1="01" i2="1"><s1>BERRI (Saadi)</s1></fA11><fA11 i1="02" i2="1"><s1>MAOUCHE (Djamel)</s1></fA11><fA11 i1="03" i2="1"><s1>ZERARGA (Fares)</s1></fA11><fA11 i1="04" i2="1"><s1>MEDKOUR (Youcef)</s1></fA11><fA14 i1="01"><s1>Department of Physics, Faculty of sciences, University of Setif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></fA14><fA14 i1="02"><s1>Laboratory for Developing New Materials and their Characterizations, University of Setif</s1><s3>DZA</s3><sZ>2 aut.</sZ></fA14><fA20><s1>3328-3334</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>145B</s2><s5>354000506613970040</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>44 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0311621</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physica. B, Condensed matter</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu<sub>2</sub>GdIn, Ag<sub>2</sub>GdIn and Au<sub>2</sub>GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X<sub>2</sub>GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60B20D</s0></fC02><fC02 i1="02" i2="3"><s0>001B70A20L</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>05</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Density functional method</s0><s5>05</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Calcul APW</s0><s5>06</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>APW calculations</s0><s5>06</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0><s5>07</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Generalized gradient approximation</s0><s5>07</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Approximation densité spin locale</s0><s5>08</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Local spin density approximation</s0><s5>08</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Aproximación densidad espin local</s0><s5>08</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>09</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>09</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Module compression</s0><s5>10</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Bulk modulus</s0><s5>10</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Módulo volumétrico</s0><s5>10</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>11</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Elastic constants</s0><s5>11</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Structure bande</s0><s5>12</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Band structure</s0><s5>12</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Alliage ternaire</s0><s5>13</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Ternary alloys</s0><s5>13</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Moment magnétique</s0><s5>14</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Magnetic moments</s0><s5>14</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Cuivre alliage</s0><s5>15</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Copper alloys</s0><s5>15</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Gadolinium alliage</s0><s5>16</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Gadolinium alloys</s0><s5>16</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Indium alliage</s0><s5>17</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Indium alloys</s0><s5>17</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Argent alliage</s0><s5>18</s5></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Silver alloys</s0><s5>18</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Matériau ferromagnétique</s0><s5>19</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Ferromagnetic materials</s0><s5>19</s5></fC03><fC03 i1="17" i2="3" l="FRE"><s0>Alliage Heusler</s0><s5>20</s5></fC03><fC03 i1="17" i2="3" l="ENG"><s0>Heusler alloys</s0><s5>20</s5></fC03><fC03 i1="18" i2="3" l="FRE"><s0>Or alliage</s0><s5>21</s5></fC03><fC03 i1="18" i2="3" l="ENG"><s0>Gold alloys</s0><s5>21</s5></fC03><fC03 i1="19" i2="3" l="FRE"><s0>Cu2GdIn</s0><s4>INC</s4><s5>52</s5></fC03><fN21><s1>240</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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