Magnetic structure and bonding of rare‐earth diboride compounds RB2: First‐principles calculations
Identifieur interne : 002309 ( Istex/Corpus ); précédent : 002308; suivant : 002310Magnetic structure and bonding of rare‐earth diboride compounds RB2: First‐principles calculations
Auteurs : S. Kacimi ; B. Bekkouche ; A. Boukortt ; F. Zazoua ; M. Djermouni ; A. ZaouiSource :
- physica status solidi (b) [ 0370-1972 ] ; 2012-07.
English descriptors
- KwdEn :
- Badis university, Band structure, Band structures, Boron, Boron atoms, Charge density, Charge transfer, Core states, Covalent, Covalent bond, Covalent interaction, Diboride, Diboride compounds, Diboride compounds figure, Diborides, Electronic structure, Electronic structure calculations, Experimental values, Fermi level, Gmbh, Hard materials, Important role, Interstitial region, Kgaa, Lattice parameters, Line plots, Lsda, Magnetic moment, Magnetic moments, Magnetic phase stability, Magnetic properties, Magnetic structure, Online color, Orbital, Orbital moment, Paper phys, Partial densities, Phys, Solid state, Solidi status physica, Solidus, Status solidi, Strong covalent, Thermal expansion, Third rule, Total energy, Valence states, Verlag, Verlag gmbh, Weinheim.
- Teeft :
- Badis university, Band structure, Band structures, Boron, Boron atoms, Charge density, Charge transfer, Core states, Covalent, Covalent bond, Covalent interaction, Diboride, Diboride compounds, Diboride compounds figure, Diborides, Electronic structure, Electronic structure calculations, Experimental values, Fermi level, Gmbh, Hard materials, Important role, Interstitial region, Kgaa, Lattice parameters, Line plots, Lsda, Magnetic moment, Magnetic moments, Magnetic phase stability, Magnetic properties, Magnetic structure, Online color, Orbital, Orbital moment, Paper phys, Partial densities, Phys, Solid state, Solidi status physica, Solidus, Status solidi, Strong covalent, Thermal expansion, Third rule, Total energy, Valence states, Verlag, Verlag gmbh, Weinheim.
Abstract
The electronic structure and magnetic behavior of hexagonal rare‐earth diboride RB2 are studied using ab initio density‐functional theory in the DFT + U approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of RB2 compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin–orbit interaction are keys factors to understand the magnetic properties of these series of materials. In addition, we also explain the behavior of a chemical bond of RB2 compounds through the analysis of the DOS and of the charge density.
Url:
DOI: 10.1002/pssb.201147542
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ISTEX:9D2A9FCE17D2A32C0B54B6A65F39DFBC94FDDACDLe document en format XML
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In addition, we also explain the behavior of a chemical bond of RB2 compounds through the analysis of the DOS and of the charge density.</div></front></TEI><istex><corpusName>wiley</corpusName><keywords><teeft><json:string>phys</json:string><json:string>covalent</json:string><json:string>lsda</json:string><json:string>weinheim</json:string><json:string>diboride</json:string><json:string>band structures</json:string><json:string>magnetic moments</json:string><json:string>solidus</json:string><json:string>kgaa</json:string><json:string>verlag</json:string><json:string>gmbh</json:string><json:string>verlag gmbh</json:string><json:string>diborides</json:string><json:string>total energy</json:string><json:string>fermi level</json:string><json:string>electronic structure</json:string><json:string>boron atoms</json:string><json:string>boron</json:string><json:string>band structure</json:string><json:string>online color</json:string><json:string>status solidi</json:string><json:string>charge density</json:string><json:string>magnetic properties</json:string><json:string>interstitial region</json:string><json:string>magnetic phase stability</json:string><json:string>magnetic structure</json:string><json:string>strong covalent</json:string><json:string>hard materials</json:string><json:string>lattice parameters</json:string><json:string>charge transfer</json:string><json:string>electronic structure calculations</json:string><json:string>partial densities</json:string><json:string>thermal expansion</json:string><json:string>solid state</json:string><json:string>solidi status physica</json:string><json:string>diboride compounds</json:string><json:string>diboride compounds figure</json:string><json:string>paper phys</json:string><json:string>badis university</json:string><json:string>magnetic moment</json:string><json:string>orbital moment</json:string><json:string>third rule</json:string><json:string>important role</json:string><json:string>experimental values</json:string><json:string>covalent bond</json:string><json:string>core states</json:string><json:string>covalent interaction</json:string><json:string>line plots</json:string><json:string>valence states</json:string><json:string>orbital</json:string></teeft></keywords><author><json:item><name>S. Kacimi</name><affiliations><json:string>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</json:string><json:string>Phone: +213‐778‐090‐975, Fax: +213‐48‐54‐11‐52</json:string></affiliations></json:item><json:item><name>B. Bekkouche</name><affiliations><json:string>Signals and Systems Laboratory, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</json:string></affiliations></json:item><json:item><name>A. Boukortt</name><affiliations><json:string>Elaboration Characterization Physico‐Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</json:string></affiliations></json:item><json:item><name>F. Zazoua</name><affiliations><json:string>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</json:string></affiliations></json:item><json:item><name>M. Djermouni</name><affiliations><json:string>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</json:string></affiliations></json:item><json:item><name>A. Zaoui</name><affiliations><json:string>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>density‐functional theory</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>electronic structure</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>magnetic properties</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>rare‐earth diborides</value></json:item></subject><articleId><json:string>PSSB201147542</json:string></articleId><language><json:string>eng</json:string></language><originalGenre><json:string>article</json:string></originalGenre><abstract>The electronic structure and magnetic behavior of hexagonal rare‐earth diboride RB2 are studied using ab initio density‐functional theory in the DFT + U approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of RB2 compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin–orbit interaction are keys factors to understand the magnetic properties of these series of materials. 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KGaA, Weinheim</licence></availability><date type="published" when="2012-07"></date></publicationStmt><notesStmt><note type="content-type" subtype="article" source="article" scheme="https://content-type.data.istex.fr/ark:/67375/XTP-6N5SZHKN-D">article</note><note type="publication-type" subtype="journal" scheme="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</note></notesStmt><sourceDesc><biblStruct type="article"><analytic><title level="a" type="main" xml:lang="en">Magnetic structure and bonding of rare‐earth diboride compounds <hi rend="italic">R</hi>B<hi rend="subscript">2</hi>: First‐principles calculations</title><title level="a" type="short" xml:lang="en">Magnetic structure and bonding of rare‐earth diboride compounds</title><author xml:id="author-0000" role="corresp"><persName><forename type="first">S.</forename><surname>Kacimi</surname></persName><email>kacimi200x@yahoo.fr</email><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria<address><country key="DZ"></country></address></affiliation><affiliation>Phone: +213‐778‐090‐975, Fax: +213‐48‐54‐11‐52</affiliation></author><author xml:id="author-0001"><persName><forename type="first">B.</forename><surname>Bekkouche</surname></persName><affiliation>Signals and Systems Laboratory, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria<address><country key="DZ"></country></address></affiliation></author><author xml:id="author-0002"><persName><forename type="first">A.</forename><surname>Boukortt</surname></persName><affiliation>Elaboration Characterization Physico‐Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria<address><country key="DZ"></country></address></affiliation></author><author xml:id="author-0003"><persName><forename type="first">F.</forename><surname>Zazoua</surname></persName><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria<address><country key="DZ"></country></address></affiliation></author><author xml:id="author-0004"><persName><forename type="first">M.</forename><surname>Djermouni</surname></persName><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria<address><country key="DZ"></country></address></affiliation></author><author xml:id="author-0005"><persName><forename type="first">A.</forename><surname>Zaoui</surname></persName><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria<address><country key="DZ"></country></address></affiliation></author><idno type="istex">9D2A9FCE17D2A32C0B54B6A65F39DFBC94FDDACD</idno><idno type="ark">ark:/67375/WNG-5BXSCW9B-F</idno><idno type="DOI">10.1002/pssb.201147542</idno><idno type="unit">PSSB201147542</idno><idno type="toTypesetVersion">file:PSSB.PSSB201147542.pdf</idno></analytic><monogr><title level="j" type="main">physica status solidi (b)</title><title level="j" type="alt">PHYSICA STATUS SOLIDI B</title><idno type="pISSN">0370-1972</idno><idno type="eISSN">1521-3951</idno><idno type="book-DOI">10.1002/(ISSN)1521-3951</idno><idno type="book-part-DOI">10.1002/pssb.v249.7</idno><idno type="product">PSSB</idno><imprint><biblScope unit="vol">249</biblScope><biblScope unit="issue">7</biblScope><biblScope unit="page" from="1470">1470</biblScope><biblScope unit="page" to="1476">1476</biblScope><biblScope unit="page-count">7</biblScope><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Berlin</pubPlace><date type="published" when="2012-07"></date></imprint></monogr></biblStruct></sourceDesc></fileDesc><profileDesc><abstract xml:lang="en" style="main"><head>Abstract</head><p>The electronic structure and magnetic behavior of hexagonal rare‐earth diboride <hi rend="italic">R</hi>B<hi rend="subscript">2</hi> are studied using <hi rend="italic">ab initio</hi> density‐functional theory in the DFT + <hi rend="italic">U</hi> approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of <hi rend="italic">R</hi>B<hi rend="subscript">2</hi> compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin–orbit interaction are keys factors to understand the magnetic properties of these series of materials. In addition, we also explain the behavior of a chemical bond of <hi rend="italic">R</hi>B<hi rend="subscript">2</hi> compounds through the analysis of the DOS and of the charge density.</p></abstract><textClass><keywords xml:lang="en"><term xml:id="kwd1">density‐functional theory</term><term xml:id="kwd2">electronic structure</term><term xml:id="kwd3">magnetic properties</term><term xml:id="kwd4">rare‐earth diborides</term></keywords><keywords rend="articleCategory"><term>Original Paper</term></keywords><keywords rend="tocHeading1"><term>Original Papers</term></keywords><keywords rend="tocHeading2"><term>Magnetic properties; magnetic resonances</term></keywords></textClass><langUsage><language ident="en"></language></langUsage></profileDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/document/9D2A9FCE17D2A32C0B54B6A65F39DFBC94FDDACD/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>WILEY‐VCH Verlag</publisherName><publisherLoc>Berlin</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1521-3951</doi><issn type="print">0370-1972</issn><issn type="electronic">1521-3951</issn><idGroup><id type="product" value="PSSB"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="PHYSICA STATUS SOLIDI B">physica status solidi (b)</title><title type="tocForm">physica status solidi b</title><title type="short">Phys. Status Solidi B</title></titleGroup></publicationMeta><publicationMeta level="part" position="70"><doi origin="wiley" registered="yes">10.1002/pssb.v249.7</doi><numberingGroup><numbering type="journalVolume" number="249">249</numbering><numbering type="journalIssue">7</numbering></numberingGroup><coverDate startDate="2012-07">July 2012</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="30" status="forIssue"><doi origin="wiley" registered="yes">10.1002/pssb.201147542</doi><idGroup><id type="unit" value="PSSB201147542"></id></idGroup><countGroup><count type="pageTotal" number="7"></count></countGroup><titleGroup><title type="articleCategory">Original Paper</title><title type="tocHeading1">Original Papers</title><title type="tocHeading2">Magnetic properties; magnetic resonances</title></titleGroup><copyright ownership="publisher">Copyright © 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</copyright><eventGroup><event type="manuscriptReceived" date="2011-11-17"></event><event type="manuscriptRevised" date="2012-02-03"></event><event type="manuscriptAccepted" date="2012-02-14"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:3.1.5.1 mode:FullText" date="2012-07-03"></event><event type="publishedOnlineEarlyUnpaginated" date="2012-03-12"></event><event type="firstOnline" date="2012-03-12"></event><event type="publishedOnlineFinalForm" date="2012-07-03"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.8.8" date="2014-02-07"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.3.4 mode:FullText" date="2015-02-24"></event></eventGroup><numberingGroup><numbering type="pageFirst">1470</numbering><numbering type="pageLast">1476</numbering></numberingGroup><correspondenceTo>Phone: +213‐778‐090‐975, Fax: +213‐48‐54‐11‐52</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:PSSB.PSSB201147542.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="4"></count><count type="tableTotal" number="1"></count><count type="referenceTotal" number="27"></count><count type="wordTotal" number="4402"></count></countGroup><titleGroup><title type="main" xml:lang="en">Magnetic structure and bonding of rare‐earth diboride compounds <i>R</i>B<sub>2</sub>: First‐principles calculations</title><title type="short" xml:lang="en">Magnetic structure and bonding of rare‐earth diboride compounds</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1" corresponding="yes"><personName><givenNames>S.</givenNames><familyName>Kacimi</familyName></personName><contactDetails><email>kacimi200x@yahoo.fr</email></contactDetails></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#af2"><personName><givenNames>B.</givenNames><familyName>Bekkouche</familyName></personName></creator><creator xml:id="au3" creatorRole="author" affiliationRef="#af3"><personName><givenNames>A.</givenNames><familyName>Boukortt</familyName></personName></creator><creator xml:id="au4" creatorRole="author" affiliationRef="#af1"><personName><givenNames>F.</givenNames><familyName>Zazoua</familyName></personName></creator><creator xml:id="au5" creatorRole="author" affiliationRef="#af1"><personName><givenNames>M.</givenNames><familyName>Djermouni</familyName></personName></creator><creator xml:id="au6" creatorRole="author" affiliationRef="#af1"><personName><givenNames>A.</givenNames><familyName>Zaoui</familyName></personName></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="DZ" type="organization"><unparsedAffiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</unparsedAffiliation></affiliation><affiliation xml:id="af2" countryCode="DZ" type="organization"><unparsedAffiliation>Signals and Systems Laboratory, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</unparsedAffiliation></affiliation><affiliation xml:id="af3" countryCode="DZ" type="organization"><unparsedAffiliation>Elaboration Characterization Physico‐Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</unparsedAffiliation></affiliation></affiliationGroup><keywordGroup xml:lang="en" type="author"><keyword xml:id="kwd1">density‐functional theory</keyword><keyword xml:id="kwd2">electronic structure</keyword><keyword xml:id="kwd3">magnetic properties</keyword><keyword xml:id="kwd4">rare‐earth diborides</keyword></keywordGroup><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>The electronic structure and magnetic behavior of hexagonal rare‐earth diboride <i>R</i>B<sub>2</sub> are studied using <i>ab initio</i> density‐functional theory in the DFT + <i>U</i> approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of <i>R</i>B<sub>2</sub> compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin–orbit interaction are keys factors to understand the magnetic properties of these series of materials. In addition, we also explain the behavior of a chemical bond of <i>R</i>B<sub>2</sub> compounds through the analysis of the DOS and of the charge density.</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Magnetic structure and bonding of rare‐earth diboride compounds RB2: First‐principles calculations</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>Magnetic structure and bonding of rare‐earth diboride compounds</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Magnetic structure and bonding of rare‐earth diboride compounds RB2: First‐principles calculations</title></titleInfo><name type="personal"><namePart type="given">S.</namePart><namePart type="family">Kacimi</namePart><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</affiliation><affiliation>E-mail: kacimi200x@yahoo.fr</affiliation><affiliation>Correspondence address: Phone: +213‐778‐090‐975, Fax: +213‐48‐54‐11‐52</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">B.</namePart><namePart type="family">Bekkouche</namePart><affiliation>Signals and Systems Laboratory, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">A.</namePart><namePart type="family">Boukortt</namePart><affiliation>Elaboration Characterization Physico‐Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">F.</namePart><namePart type="family">Zazoua</namePart><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.</namePart><namePart type="family">Djermouni</namePart><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">A.</namePart><namePart type="family">Zaoui</namePart><affiliation>Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel‐Abbès, Sidi Bel‐Abbès 22000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-6N5SZHKN-D">article</genre><originInfo><publisher>WILEY‐VCH Verlag</publisher><place><placeTerm type="text">Berlin</placeTerm></place><dateIssued encoding="w3cdtf">2012-07</dateIssued><dateCaptured encoding="w3cdtf">2011-11-17</dateCaptured><dateValid encoding="w3cdtf">2012-02-14</dateValid><copyrightDate encoding="w3cdtf">2012</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">4</extent><extent unit="tables">1</extent><extent unit="references">27</extent><extent unit="words">4402</extent></physicalDescription><abstract lang="en">The electronic structure and magnetic behavior of hexagonal rare‐earth diboride RB2 are studied using ab initio density‐functional theory in the DFT + U approach. The effect of the spin–orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of RB2 compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin–orbit interaction are keys factors to understand the magnetic properties of these series of materials. In addition, we also explain the behavior of a chemical bond of RB2 compounds through the analysis of the DOS and of the charge density.</abstract><subject lang="en"><genre>keywords</genre><topic>density‐functional theory</topic><topic>electronic structure</topic><topic>magnetic properties</topic><topic>rare‐earth diborides</topic></subject><relatedItem type="host"><titleInfo><title>physica status solidi (b)</title></titleInfo><titleInfo type="abbreviated"><title>Phys. 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