First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3
Identifieur interne : 000233 ( PascalFrancis/Curation ); précédent : 000232; suivant : 000234First-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.
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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></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></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></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></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></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></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></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></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><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0038-1098</s0></fA01><fA02 i1="01"><s0>SSCOA4</s0></fA02><fA03 i2="1"><s0>Solid state commun.</s0></fA03><fA05><s2>151</s2></fA05><fA06><s2>24</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>First-principles study of the structural, electronic, and magnetic properties of InCCo<sub>3</sub> and InNCo<sub>3</sub></s1></fA08><fA11 i1="01" i2="1"><s1>MEDKOUR (Y.)</s1></fA11><fA11 i1="02" i2="1"><s1>ROUMILI (A.)</s1></fA11><fA11 i1="03" i2="1"><s1>MAOUCHE (D.)</s1></fA11><fA11 i1="04" i2="1"><s1>MAAMACHE (M.)</s1></fA11><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></fA14><fA14 i1="02"><s1>Laboratory for Developing New Materials and their Characterizations, University of Setif</s1><s3>DZA</s3><sZ>3 aut.</sZ></fA14><fA14 i1="03"><s1>Physics Department, Faculty of Science, University of Setif</s1><s3>DZA</s3><sZ>4 aut.</sZ></fA14><fA20><s1>1916-1919</s1></fA20><fA21><s1>2011</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10917</s2><s5>354000507311580160</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>35 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0007658</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Solid state communications</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>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.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A20P</s0></fC02><fC02 i1="02" i2="3"><s0>001B60B20D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Density functional method</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Densité état électron</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Electronic density of states</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Propriété magnétique</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Magnetic properties</s0><s5>04</s5></fC03><fC03 i1="04" i2="X" l="FRE"><s0>Spin polarisé</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>Polarized spin</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Spin polarizado</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Module élasticité</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Elastic modulus</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Module compression</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Bulk modulus</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Módulo volumétrico</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Densité charge</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Charge density</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Structure bande</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Band structure</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Cobalt Indium Carbure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Cobalt Indium Carbides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Moment magnétique</s0><s5>13</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Magnetic moments</s0><s5>13</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Cobalt Indium Nitrure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>15</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Cobalt Indium Nitrides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>15</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>15</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Matériau magnétique</s0><s5>17</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Magnetic materials</s0><s5>17</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Nitrure riche en cobalt</s0><s4>INC</s4><s5>52</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Carbure riche en cobalt</s0><s4>INC</s4><s5>63</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Structure antiperovskite</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Antiperovskite structure</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>002</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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