Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method
Identifieur interne : 000198 ( Main/Exploration ); précédent : 000197; suivant : 000199Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method
Auteurs : B. Zegaou [Algérie] ; N. Benkhettou [Algérie] ; D. Rached [Algérie] ; A. H. Reshak [République tchèque, Malaisie] ; S. Benalia [Algérie]Source :
- Computational materials science [ 0927-0256 ] ; 2014.
Descripteurs français
- Pascal (Inist)
- Approximation gradient généralisé, Ferromagnétisme, Méthode LMTO, Paramètre cristallin, Structure bande, Moment magnétique, Point Curie, Fer alliage, Alliage binaire, Nickel alliage, Composé intermétallique, Phase Laves, Gadolinium alliage, Matériau ferromagnétique, Cobalt alliage, Métal transition alliage.
English descriptors
- KwdEn :
Abstract
The electronic and magnetic properties of the ferromagnetic laves-phase GdX2 (X = Fe, Co and Ni) intermetallic compounds were calculated by using an all-electron full-potential linear muffin-tin orbital method (FP-LMTO) within GGA and GGA + U. The so-called GGA + U method is applied to properly treat the Gd-4f electron in the electronic structure calculation. The GGA improves the agreement between experiments and calculations for the lattice constants; however the GGA + U overestimates them, but gives a better representation of the band structure, density of states and magnetic moments compared to GGA alone. The reduction of the Co and Ni magnetic moments in the GdCo2 and GdNi2 compared to that in pure metals is due to the different localization strength of the transition metal and the same reason in the enormous reduction of the Curie temperatures.
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Zegaou</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Benkhettou, N" sort="Benkhettou, N" uniqKey="Benkhettou N" first="N." last="Benkhettou">N. Benkhettou</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, A H" sort="Reshak, A H" uniqKey="Reshak A" first="A. H." last="Reshak">A. H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>New Technologies-Research Center, University of West Bohemia, Univerzitni 8</s1><s2>306 14 Pilsen</s2><s3>CZE</s3><sZ>4 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>306 14 Pilsen</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis</s1><s2>01007 Kangar, Perlis</s2><s3>MYS</s3><sZ>4 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01007 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Institut de sciences et de technologies, Centre universitaire de Tissemsilt</s1><s3>DZA</s3><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Institut de sciences et de technologies, Centre universitaire de Tissemsilt</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno><imprint><date when="2014">2014</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Computational materials science</title><title level="j" type="abbreviated">Comput. mater. sci.</title><idno type="ISSN">0927-0256</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Band structure</term><term>Binary alloys</term><term>Cobalt alloys</term><term>Curie point</term><term>Ferromagnetic materials</term><term>Ferromagnetism</term><term>Gadolinium alloys</term><term>Generalized gradient approximation</term><term>Intermetallic compounds</term><term>Iron alloys</term><term>LMTO method</term><term>Lattice parameters</term><term>Laves phases</term><term>Magnetic moments</term><term>Nickel alloys</term><term>Transition element alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Approximation gradient généralisé</term><term>Ferromagnétisme</term><term>Méthode LMTO</term><term>Paramètre cristallin</term><term>Structure bande</term><term>Moment magnétique</term><term>Point Curie</term><term>Fer alliage</term><term>Alliage binaire</term><term>Nickel alliage</term><term>Composé intermétallique</term><term>Phase Laves</term><term>Gadolinium alliage</term><term>Matériau ferromagnétique</term><term>Cobalt alliage</term><term>Métal transition alliage</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The electronic and magnetic properties of the ferromagnetic laves-phase GdX<sub>2</sub> (X = Fe, Co and Ni) intermetallic compounds were calculated by using an all-electron full-potential linear muffin-tin orbital method (FP-LMTO) within GGA and GGA + U. The so-called GGA + U method is applied to properly treat the Gd-4f electron in the electronic structure calculation. The GGA improves the agreement between experiments and calculations for the lattice constants; however the GGA + U overestimates them, but gives a better representation of the band structure, density of states and magnetic moments compared to GGA alone. The reduction of the Co and Ni magnetic moments in the GdCo<sub>2</sub> and GdNi<sub>2</sub> compared to that in pure metals is due to the different localization strength of the transition metal and the same reason in the enormous reduction of the Curie temperatures.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Malaisie</li><li>République tchèque</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Zegaou, B" sort="Zegaou, B" uniqKey="Zegaou B" first="B." last="Zegaou">B. Zegaou</name></noRegion><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><name sortKey="Benalia, S" sort="Benalia, S" uniqKey="Benalia S" first="S." last="Benalia">S. Benalia</name><name sortKey="Benkhettou, N" sort="Benkhettou, N" uniqKey="Benkhettou N" first="N." last="Benkhettou">N. Benkhettou</name><name sortKey="Rached, D" sort="Rached, D" uniqKey="Rached D" first="D." last="Rached">D. Rached</name></country><country name="République tchèque"><noRegion><name sortKey="Reshak, A H" sort="Reshak, A H" uniqKey="Reshak A" first="A. H." last="Reshak">A. H. Reshak</name></noRegion></country><country name="Malaisie"><noRegion><name sortKey="Reshak, A H" sort="Reshak, A H" uniqKey="Reshak A" first="A. H." last="Reshak">A. H. Reshak</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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