First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3
Identifieur interne : 000552 ( Main/Exploration ); précédent : 000551; suivant : 000553First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3
Auteurs : Y. Medkour [Algérie] ; A. Roumili [Algérie] ; D. Maouche [Algérie] ; M. Maamache [Algérie]Source :
- Solid state communications [ 0038-1098 ] ; 2011.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Densité état électron, Propriété magnétique, Spin polarisé, Paramètre cristallin, Module élasticité, Module compression, Densité charge, Structure bande, Cobalt Indium Carbure Mixte, Moment magnétique, Cobalt Indium Nitrure Mixte, Matériau magnétique, Nitrure riche en cobalt, Carbure riche en cobalt, Structure antiperovskite.
English descriptors
- KwdEn :
- Antiperovskite structure, Band structure, Bulk modulus, Charge density, Cobalt Indium Carbides Mixed, Cobalt Indium Nitrides Mixed, Density functional method, Elastic modulus, Electronic density of states, Lattice parameters, Magnetic materials, Magnetic moments, Magnetic properties, Polarized spin.
Abstract
Spin-polarized calculations were performed to investigate the structural, elastic, electronic, and magnetic properties of InCCo3 and InNCo3. The deviation of our calculated lattice parameters and equilibrium volume from experimental results is less than 0.8% and 2.5%, respectively. The obtained values of elasticity moduli Cij, bulk modulus B, and shear modulus G are discussed. From the calculated band structure and the total and partial densities of states, we have concluded that these compounds are electrical conductors; moreover, they are bonded by a mixture of covalent, ionic, and metallic bonds. Our calculations show that InCCo3 has nonmagnetic properties, while InNCo3 could have a magnetic behaviour, with an average magnetic moment about 0.54 μB/atom, which is mostly derived from d electrons of the cobalt atoms in the energy range from -5 eV up to the Fermi level.
Affiliations:
Links toward previous steps (curation, corpus...)
- to stream PascalFrancis, to step Corpus: 000062
- to stream PascalFrancis, to step Curation: 000233
- to stream PascalFrancis, to step Checkpoint: 000071
- to stream Main, to step Merge: 000554
- to stream Main, to step Curation: 000552
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">First-principles study of the structural, electronic, and magnetic properties of InCCo<sub>3</sub> and InNCo<sub>3</sub></title><author><name sortKey="Medkour, Y" sort="Medkour, Y" uniqKey="Medkour Y" first="Y." last="Medkour">Y. Medkour</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</wicri:noRegion></affiliation></author><author><name sortKey="Roumili, A" sort="Roumili, A" uniqKey="Roumili A" first="A." last="Roumili">A. Roumili</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</wicri:noRegion></affiliation></author><author><name sortKey="Maouche, D" sort="Maouche, D" uniqKey="Maouche D" first="D." last="Maouche">D. 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>3 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="Maamache, M" sort="Maamache, M" uniqKey="Maamache M" first="M." last="Maamache">M. Maamache</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Physics Department, Faculty of Science, University of Setif</s1><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Physics Department, Faculty of Science, University of Setif</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">12-0007658</idno><date when="2011">2011</date><idno type="stanalyst">PASCAL 12-0007658 INIST</idno><idno type="RBID">Pascal:12-0007658</idno><idno type="wicri:Area/PascalFrancis/Corpus">000062</idno><idno type="wicri:Area/PascalFrancis/Curation">000233</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000071</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000071</idno><idno type="wicri:doubleKey">0038-1098:2011:Medkour Y:first:principles:study</idno><idno type="wicri:Area/Main/Merge">000554</idno><idno type="wicri:Area/Main/Curation">000552</idno><idno type="wicri:Area/Main/Exploration">000552</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">First-principles study of the structural, electronic, and magnetic properties of InCCo<sub>3</sub> and InNCo<sub>3</sub></title><author><name sortKey="Medkour, Y" sort="Medkour, Y" uniqKey="Medkour Y" first="Y." last="Medkour">Y. Medkour</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</wicri:noRegion></affiliation></author><author><name sortKey="Roumili, A" sort="Roumili, A" uniqKey="Roumili A" first="A." last="Roumili">A. Roumili</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</s1><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laboratoire d'Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif</wicri:noRegion></affiliation></author><author><name sortKey="Maouche, D" sort="Maouche, D" uniqKey="Maouche D" first="D." last="Maouche">D. 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>3 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="Maamache, M" sort="Maamache, M" uniqKey="Maamache M" first="M." last="Maamache">M. Maamache</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Physics Department, Faculty of Science, University of Setif</s1><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Physics Department, Faculty of Science, University of Setif</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Solid state communications</title><title level="j" type="abbreviated">Solid state commun.</title><idno type="ISSN">0038-1098</idno><imprint><date when="2011">2011</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Solid state communications</title><title level="j" type="abbreviated">Solid state commun.</title><idno type="ISSN">0038-1098</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiperovskite structure</term><term>Band structure</term><term>Bulk modulus</term><term>Charge density</term><term>Cobalt Indium Carbides Mixed</term><term>Cobalt Indium Nitrides Mixed</term><term>Density functional method</term><term>Elastic modulus</term><term>Electronic density of states</term><term>Lattice parameters</term><term>Magnetic materials</term><term>Magnetic moments</term><term>Magnetic properties</term><term>Polarized spin</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Densité état électron</term><term>Propriété magnétique</term><term>Spin polarisé</term><term>Paramètre cristallin</term><term>Module élasticité</term><term>Module compression</term><term>Densité charge</term><term>Structure bande</term><term>Cobalt Indium Carbure Mixte</term><term>Moment magnétique</term><term>Cobalt Indium Nitrure Mixte</term><term>Matériau magnétique</term><term>Nitrure riche en cobalt</term><term>Carbure riche en cobalt</term><term>Structure antiperovskite</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Spin-polarized calculations were performed to investigate the structural, elastic, electronic, and magnetic properties of InCCo<sub>3</sub> and InNCo<sub>3</sub>. The deviation of our calculated lattice parameters and equilibrium volume from experimental results is less than 0.8% and 2.5%, respectively. The obtained values of elasticity moduli C<sub>ij</sub>, bulk modulus B, and shear modulus G are discussed. From the calculated band structure and the total and partial densities of states, we have concluded that these compounds are electrical conductors; moreover, they are bonded by a mixture of covalent, ionic, and metallic bonds. Our calculations show that InCCo<sub>3</sub> has nonmagnetic properties, while InNCo<sub>3</sub> could have a magnetic behaviour, with an average magnetic moment about 0.54 μ<sub>B</sub>/atom, which is mostly derived from d electrons of the cobalt atoms in the energy range from -5 eV up to the Fermi level.</div></front></TEI><affiliations><list><country><li>Algérie</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Medkour, Y" sort="Medkour, Y" uniqKey="Medkour Y" first="Y." last="Medkour">Y. Medkour</name></noRegion><name sortKey="Maamache, M" sort="Maamache, M" uniqKey="Maamache M" first="M." last="Maamache">M. Maamache</name><name sortKey="Maouche, D" sort="Maouche, D" uniqKey="Maouche D" first="D." last="Maouche">D. Maouche</name><name sortKey="Roumili, A" sort="Roumili, A" uniqKey="Roumili A" first="A." last="Roumili">A. Roumili</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Terre/explor/CobaltMaghrebV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000552 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000552 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Terre
|area= CobaltMaghrebV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= Pascal:12-0007658
|texte= First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3
}}
| This area was generated with Dilib version V0.6.32. |  |