Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)
Identifieur interne : 000341 ( Main/Exploration ); précédent : 000340; suivant : 000342Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)
Auteurs : A. Candan [Turquie] ; G. Ugur [Turquie] ; Z. Charifi [Algérie] ; H. Baaziz [Algérie] ; M. R. Ellialtioglu [Turquie]Source :
- Journal of alloys and compounds [ 0925-8388 ] ; 2013.
Descripteurs français
- Pascal (Inist)
English descriptors
- KwdEn :
Abstract
First-principles self-consistent pseudopotential plane wave calculations based on density functional theory were performed in order to study magnetic moments, density of states and half-metallicity of L21 type full Heusler alloys with formula Co2MnX (X = Si, Ge, Al, Ga). Half-metallicity in terms of total spin-moments was discussed since perfect half-metals show Slater-Pauling (SP) behavior. The effects of the atomic number on the lattice constants, the bulk moduli and the Curie temperatures were shown. The magnetic moments were calculated, while slight deviations of about 0.06-0.16 μB were found for Co2MnAl and Co2MnGa, the Co2MnSi and Co2MnGe have been found to be half metals. Mechanical stability of these compounds has been analyzed in terms of their elastic constants. The size of the gap in the minority states and the position of EF inside the gap was also discussed as it is an important factor for the application of half-metallic ferromagnetic alloys. Finally, phonon dispersion curves and the density of states were calculated by employing the density-functional perturbation theory and discussed.
Affiliations:
Links toward previous steps (curation, corpus...)
- to stream PascalFrancis, to step Corpus: 000033
- to stream PascalFrancis, to step Curation: 000262
- to stream PascalFrancis, to step Checkpoint: 000032
- to stream Main, to step Merge: 000342
- to stream Main, to step Curation: 000341
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co<sub>2</sub>MnX (X = Si, Ge, Al, Ga)</title><author><name sortKey="Candan, A" sort="Candan, A" uniqKey="Candan A" first="A." last="Candan">A. Candan</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Central Research and Practice Laboratory (AHILAB), Ahi Evran University</s1><s2>40100 Ba========gbreve;başi-Kirşehir</s2><s3>TUR</s3><sZ>1 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>40100 Ba========gbreve;başi-Kirşehir</wicri:noRegion></affiliation></author><author><name sortKey="Ugur, G" sort="Ugur, G" uniqKey="Ugur G" first="G." last="Ugur">G. Ugur</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, Faculty of Science, Gazi University</s1><s2>06500 Ankara</s2><s3>TUR</s3><sZ>2 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>06500 Ankara</wicri:noRegion></affiliation></author><author><name sortKey="Charifi, Z" sort="Charifi, Z" uniqKey="Charifi Z" first="Z." last="Charifi">Z. Charifi</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Faculty of Science, University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Baaziz, H" sort="Baaziz, H" uniqKey="Baaziz H" first="H." last="Baaziz">H. Baaziz</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Faculty of Science, University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Ellialtioglu, M R" sort="Ellialtioglu, M R" uniqKey="Ellialtioglu M" first="M. R." last="Ellialtioglu">M. R. Ellialtioglu</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Department of Physics Engineering, Faculty of Engineering, Hacettepe University</s1><s2>06800 Ankara</s2><s3>TUR</s3><sZ>5 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>06800 Ankara</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">13-0189481</idno><date when="2013">2013</date><idno type="stanalyst">PASCAL 13-0189481 INIST</idno><idno type="RBID">Pascal:13-0189481</idno><idno type="wicri:Area/PascalFrancis/Corpus">000033</idno><idno type="wicri:Area/PascalFrancis/Curation">000262</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000032</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000032</idno><idno type="wicri:doubleKey">0925-8388:2013:Candan A:electronic:structure:and</idno><idno type="wicri:Area/Main/Merge">000342</idno><idno type="wicri:Area/Main/Curation">000341</idno><idno type="wicri:Area/Main/Exploration">000341</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co<sub>2</sub>MnX (X = Si, Ge, Al, Ga)</title><author><name sortKey="Candan, A" sort="Candan, A" uniqKey="Candan A" first="A." last="Candan">A. Candan</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Central Research and Practice Laboratory (AHILAB), Ahi Evran University</s1><s2>40100 Ba========gbreve;başi-Kirşehir</s2><s3>TUR</s3><sZ>1 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>40100 Ba========gbreve;başi-Kirşehir</wicri:noRegion></affiliation></author><author><name sortKey="Ugur, G" sort="Ugur, G" uniqKey="Ugur G" first="G." last="Ugur">G. Ugur</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, Faculty of Science, Gazi University</s1><s2>06500 Ankara</s2><s3>TUR</s3><sZ>2 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>06500 Ankara</wicri:noRegion></affiliation></author><author><name sortKey="Charifi, Z" sort="Charifi, Z" uniqKey="Charifi Z" first="Z." last="Charifi">Z. Charifi</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Faculty of Science, University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Baaziz, H" sort="Baaziz, H" uniqKey="Baaziz H" first="H." last="Baaziz">H. Baaziz</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Faculty of Science, University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Ellialtioglu, M R" sort="Ellialtioglu, M R" uniqKey="Ellialtioglu M" first="M. R." last="Ellialtioglu">M. R. Ellialtioglu</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Department of Physics Engineering, Faculty of Engineering, Hacettepe University</s1><s2>06800 Ankara</s2><s3>TUR</s3><sZ>5 aut.</sZ></inist:fA14><country>Turquie</country><wicri:noRegion>06800 Ankara</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Journal of alloys and compounds</title><title level="j" type="abbreviated">J. alloys compd.</title><idno type="ISSN">0925-8388</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of alloys and compounds</title><title level="j" type="abbreviated">J. alloys compd.</title><idno type="ISSN">0925-8388</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Alloying elements</term><term>Band structure</term><term>Bulk modulus</term><term>Curie point</term><term>Density functional method</term><term>Elastic constants</term><term>Electronic density of states</term><term>Heusler alloys</term><term>Lattice parameters</term><term>Magnetic moments</term><term>Magnetically soft alloy</term><term>Phonon dispersion</term><term>Self consistency</term><term>Semimetals</term><term>Slater Pauling behavior</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure bande</term><term>Densité état électron</term><term>Méthode fonctionnelle densité</term><term>Autocohérence</term><term>Semimétal</term><term>Dispersion phonon</term><term>Moment magnétique</term><term>Elément alliage</term><term>Paramètre cristallin</term><term>Module compression</term><term>Point Curie</term><term>Constante élasticité</term><term>Alliage Heusler</term><term>Alliage ferromagnétique</term><term>Comportement Slater Pauling</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">First-principles self-consistent pseudopotential plane wave calculations based on density functional theory were performed in order to study magnetic moments, density of states and half-metallicity of L2<sub>1</sub> type full Heusler alloys with formula Co<sub>2</sub>MnX (X = Si, Ge, Al, Ga). Half-metallicity in terms of total spin-moments was discussed since perfect half-metals show Slater-Pauling (SP) behavior. The effects of the atomic number on the lattice constants, the bulk moduli and the Curie temperatures were shown. The magnetic moments were calculated, while slight deviations of about 0.06-0.16 μ<sub>B</sub> were found for Co<sub>2</sub>MnAl and Co<sub>2</sub>MnGa, the Co<sub>2</sub>MnSi and Co<sub>2</sub>MnGe have been found to be half metals. Mechanical stability of these compounds has been analyzed in terms of their elastic constants. The size of the gap in the minority states and the position of E<sub>F</sub> inside the gap was also discussed as it is an important factor for the application of half-metallic ferromagnetic alloys. Finally, phonon dispersion curves and the density of states were calculated by employing the density-functional perturbation theory and discussed.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Turquie</li></country></list><tree><country name="Turquie"><noRegion><name sortKey="Candan, A" sort="Candan, A" uniqKey="Candan A" first="A." last="Candan">A. Candan</name></noRegion><name sortKey="Ellialtioglu, M R" sort="Ellialtioglu, M R" uniqKey="Ellialtioglu M" first="M. R." last="Ellialtioglu">M. R. Ellialtioglu</name><name sortKey="Ugur, G" sort="Ugur, G" uniqKey="Ugur G" first="G." last="Ugur">G. Ugur</name></country><country name="Algérie"><noRegion><name sortKey="Charifi, Z" sort="Charifi, Z" uniqKey="Charifi Z" first="Z." last="Charifi">Z. Charifi</name></noRegion><name sortKey="Baaziz, H" sort="Baaziz, H" uniqKey="Baaziz H" first="H." last="Baaziz">H. Baaziz</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 000341 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000341 | 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:13-0189481
|texte= Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)
}}
| This area was generated with Dilib version V0.6.32. |  |