Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)
Identifieur interne : 000032 ( PascalFrancis/Checkpoint ); précédent : 000031; suivant : 000033Electronic 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.
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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.
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<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></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><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0925-8388</s0></fA01><fA03 i2="1"><s0>J. alloys compd.</s0></fA03><fA05><s2>560</s2></fA05><fA08 i1="01" i2="1" l="ENG"><s1>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)</s1></fA08><fA11 i1="01" i2="1"><s1>CANDAN (A.)</s1></fA11><fA11 i1="02" i2="1"><s1>UGUR (G.)</s1></fA11><fA11 i1="03" i2="1"><s1>CHARIFI (Z.)</s1></fA11><fA11 i1="04" i2="1"><s1>BAAZIZ (H.)</s1></fA11><fA11 i1="05" i2="1"><s1>ELLIALTIOGLU (M. R.)</s1></fA11><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></fA14><fA14 i1="02"><s1>Department of Physics, Faculty of Science, Gazi University</s1><s2>06500 Ankara</s2><s3>TUR</s3><sZ>2 aut.</sZ></fA14><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></fA14><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></fA14><fA20><s1>215-222</s1></fA20><fA21><s1>2013</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>1151</s2><s5>354000173287420350</s5></fA43><fA44><s0>0000</s0><s1>© 2013 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>48 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>13-0189481</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of alloys and compounds</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>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.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A20L</s0></fC02><fC02 i1="02" i2="3"><s0>001B60C20D</s0></fC02><fC02 i1="03" i2="3"><s0>001B60B20D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Structure bande</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Band structure</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>Méthode fonctionnelle densité</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Density functional method</s0><s5>04</s5></fC03><fC03 i1="04" i2="X" l="FRE"><s0>Autocohérence</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>Self consistency</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Autocoherencia</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Semimétal</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Semimetals</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="FRE"><s0>Dispersion phonon</s0><s5>07</s5></fC03><fC03 i1="06" i2="X" l="ENG"><s0>Phonon dispersion</s0><s5>07</s5></fC03><fC03 i1="06" i2="X" l="SPA"><s0>Dispersión fonón</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Moment magnétique</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Magnetic moments</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Elément alliage</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Alloying elements</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>11</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Module compression</s0><s5>12</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Bulk modulus</s0><s5>12</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Módulo volumétrico</s0><s5>12</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Point Curie</s0><s5>13</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Curie point</s0><s5>13</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>14</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Elastic constants</s0><s5>14</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Alliage Heusler</s0><s5>16</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Heusler alloys</s0><s5>16</s5></fC03><fC03 i1="14" i2="X" l="FRE"><s0>Alliage ferromagnétique</s0><s5>21</s5></fC03><fC03 i1="14" i2="X" l="ENG"><s0>Magnetically soft alloy</s0><s5>21</s5></fC03><fC03 i1="14" i2="X" l="SPA"><s0>Aleación ferromagnética</s0><s5>21</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Comportement Slater Pauling</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Slater Pauling behavior</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>175</s1></fN21></pA></standard></inist><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)
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