CobaltMaghrebV1, PascalFrancis, Curation, bibRecord, 000283

Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method

Identifieur interne : 000283 ( PascalFrancis/Curation ); précédent : 000282; suivant : 000284

Electronic 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.

RBID : Pascal:14-0116538

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 :
- Band structure, Binary alloys, Cobalt alloys, Curie point, Ferromagnetic materials, Ferromagnetism, Gadolinium alloys, Generalized gradient approximation, Intermetallic compounds, Iron alloys, LMTO method, Lattice parameters, Laves phases, Magnetic moments, Nickel alloys, Transition element alloys.

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.

A01	`01`	`1`		`@0 0927-0256`
A03		`1`		`@0 Comput. mater. sci.`
A05				`@2 87`
A08	`01`	`1`	`ENG`	`@1 Electronic structure of GdX₂ (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method`
A11	`01`	`1`		`@1 ZEGAOU (B.)`
A11	`02`	`1`		`@1 BENKHETTOU (N.)`
A11	`03`	`1`		`@1 RACHED (D.)`
A11	`04`	`1`		`@1 RESHAK (A. H.)`
A11	`05`	`1`		`@1 BENALIA (S.)`
A14	`01`			`@1 Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès @2 Sidi Bel-Abbès 22000 @3 DZA @Z 1 aut. @Z 2 aut. @Z 3 aut. @Z 5 aut.`
A14	`02`			`@1 New Technologies-Research Center, University of West Bohemia, Univerzitni 8 @2 306 14 Pilsen @3 CZE @Z 4 aut.`
A14	`03`			`@1 Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis @2 01007 Kangar, Perlis @3 MYS @Z 4 aut.`
A14	`04`			`@1 Institut de sciences et de technologies, Centre universitaire de Tissemsilt @3 DZA @Z 5 aut.`
A20				`@1 172-177`
A21				`@1 2014`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 26032 @5 354000507523450220`
A44				`@0 0000 @1 © 2014 INIST-CNRS. All rights reserved.`
A45				`@0 29 ref.`
A47	`01`	`1`		`@0 14-0116538`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Computational materials science`
A66	`01`			`@0 NLD`
C01	`01`		`ENG`	@0 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.
C02	`01`	`3`		`@0 001B70A20L`
C02	`02`	`3`		`@0 001B70E50C`
C03	`01`	`3`	`FRE`	`@0 Approximation gradient généralisé @5 02`
C03	`01`	`3`	`ENG`	`@0 Generalized gradient approximation @5 02`
C03	`02`	`3`	`FRE`	`@0 Ferromagnétisme @5 04`
C03	`02`	`3`	`ENG`	`@0 Ferromagnetism @5 04`
C03	`03`	`3`	`FRE`	`@0 Méthode LMTO @5 05`
C03	`03`	`3`	`ENG`	`@0 LMTO method @5 05`
C03	`04`	`3`	`FRE`	`@0 Paramètre cristallin @5 06`
C03	`04`	`3`	`ENG`	`@0 Lattice parameters @5 06`
C03	`05`	`3`	`FRE`	`@0 Structure bande @5 07`
C03	`05`	`3`	`ENG`	`@0 Band structure @5 07`
C03	`06`	`3`	`FRE`	`@0 Moment magnétique @5 08`
C03	`06`	`3`	`ENG`	`@0 Magnetic moments @5 08`
C03	`07`	`3`	`FRE`	`@0 Point Curie @5 10`
C03	`07`	`3`	`ENG`	`@0 Curie point @5 10`
C03	`08`	`3`	`FRE`	`@0 Fer alliage @5 12`
C03	`08`	`3`	`ENG`	`@0 Iron alloys @5 12`
C03	`09`	`3`	`FRE`	`@0 Alliage binaire @5 13`
C03	`09`	`3`	`ENG`	`@0 Binary alloys @5 13`
C03	`10`	`3`	`FRE`	`@0 Nickel alliage @5 16`
C03	`10`	`3`	`ENG`	`@0 Nickel alloys @5 16`
C03	`11`	`3`	`FRE`	`@0 Composé intermétallique @5 17`
C03	`11`	`3`	`ENG`	`@0 Intermetallic compounds @5 17`
C03	`12`	`3`	`FRE`	`@0 Phase Laves @5 18`
C03	`12`	`3`	`ENG`	`@0 Laves phases @5 18`
C03	`13`	`3`	`FRE`	`@0 Gadolinium alliage @5 19`
C03	`13`	`3`	`ENG`	`@0 Gadolinium alloys @5 19`
C03	`14`	`3`	`FRE`	`@0 Matériau ferromagnétique @5 20`
C03	`14`	`3`	`ENG`	`@0 Ferromagnetic materials @5 20`
C03	`15`	`3`	`FRE`	`@0 Cobalt alliage @5 21`
C03	`15`	`3`	`ENG`	`@0 Cobalt alloys @5 21`
C03	`16`	`3`	`FRE`	`@0 Métal transition alliage @5 48`
C03	`16`	`3`	`ENG`	`@0 Transition element alloys @5 48`
N21				`@1 153`

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Le document en format XML

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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Electronic structure of GdX<sub>2</sub>
 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method</title>
<author><name sortKey="Zegaou, B" sort="Zegaou, B" uniqKey="Zegaou B" first="B." last="Zegaou">B. 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>
</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>
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<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
<sZ>5 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
</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>
</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>
</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>
</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>
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<s3>DZA</s3>
<sZ>5 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
</affiliation>
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<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>
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<seriesStmt><title level="j" type="main">Computational materials science</title>
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</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>
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<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>
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<fA03 i2="1"><s0>Comput. mater. sci.</s0>
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<fA05><s2>87</s2>
</fA05>
<fA08 i1="01" i2="1" l="ENG"><s1>Electronic structure of GdX<sub>2</sub>
 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method</s1>
</fA08>
<fA11 i1="01" i2="1"><s1>ZEGAOU (B.)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>BENKHETTOU (N.)</s1>
</fA11>
<fA11 i1="03" i2="1"><s1>RACHED (D.)</s1>
</fA11>
<fA11 i1="04" i2="1"><s1>RESHAK (A. H.)</s1>
</fA11>
<fA11 i1="05" i2="1"><s1>BENALIA (S.)</s1>
</fA11>
<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>
</fA14>
<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>
</fA14>
<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>
</fA14>
<fA14 i1="04"><s1>Institut de sciences et de technologies, Centre universitaire de Tissemsilt</s1>
<s3>DZA</s3>
<sZ>5 aut.</sZ>
</fA14>
<fA20><s1>172-177</s1>
</fA20>
<fA21><s1>2014</s1>
</fA21>
<fA23 i1="01"><s0>ENG</s0>
</fA23>
<fA43 i1="01"><s1>INIST</s1>
<s2>26032</s2>
<s5>354000507523450220</s5>
</fA43>
<fA44><s0>0000</s0>
<s1>© 2014 INIST-CNRS. All rights reserved.</s1>
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<fA47 i1="01" i2="1"><s0>14-0116538</s0>
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<fA60><s1>P</s1>
</fA60>
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<fA66 i1="01"><s0>NLD</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>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.</s0>
</fC01>
<fC02 i1="01" i2="3"><s0>001B70A20L</s0>
</fC02>
<fC02 i1="02" i2="3"><s0>001B70E50C</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0>
<s5>02</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Generalized gradient approximation</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Ferromagnétisme</s0>
<s5>04</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Ferromagnetism</s0>
<s5>04</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Méthode LMTO</s0>
<s5>05</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>LMTO method</s0>
<s5>05</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Paramètre cristallin</s0>
<s5>06</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Lattice parameters</s0>
<s5>06</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Structure bande</s0>
<s5>07</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Band structure</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="3" l="FRE"><s0>Moment magnétique</s0>
<s5>08</s5>
</fC03>
<fC03 i1="06" i2="3" l="ENG"><s0>Magnetic moments</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Point Curie</s0>
<s5>10</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Curie point</s0>
<s5>10</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Fer alliage</s0>
<s5>12</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Iron alloys</s0>
<s5>12</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE"><s0>Alliage binaire</s0>
<s5>13</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG"><s0>Binary alloys</s0>
<s5>13</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Nickel alliage</s0>
<s5>16</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Nickel alloys</s0>
<s5>16</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Composé intermétallique</s0>
<s5>17</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Intermetallic compounds</s0>
<s5>17</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Phase Laves</s0>
<s5>18</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Laves phases</s0>
<s5>18</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE"><s0>Gadolinium alliage</s0>
<s5>19</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG"><s0>Gadolinium alloys</s0>
<s5>19</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE"><s0>Matériau ferromagnétique</s0>
<s5>20</s5>
</fC03>
<fC03 i1="14" i2="3" l="ENG"><s0>Ferromagnetic materials</s0>
<s5>20</s5>
</fC03>
<fC03 i1="15" i2="3" l="FRE"><s0>Cobalt alliage</s0>
<s5>21</s5>
</fC03>
<fC03 i1="15" i2="3" l="ENG"><s0>Cobalt alloys</s0>
<s5>21</s5>
</fC03>
<fC03 i1="16" i2="3" l="FRE"><s0>Métal transition alliage</s0>
<s5>48</s5>
</fC03>
<fC03 i1="16" i2="3" l="ENG"><s0>Transition element alloys</s0>
<s5>48</s5>
</fC03>
<fN21><s1>153</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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	Serveur d'exploration sur le cobalt au Maghreb
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Serveur d'exploration sur le cobalt au Maghreb

Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method

Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method

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