CobaltMaghrebV1, PascalFrancis, Corpus, bibRecord, 000033

Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)

Identifieur interne : 000033 ( PascalFrancis/Corpus ); précédent : 000032; suivant : 000034

Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)

Auteurs : A. Candan ; G. Ugur ; Z. Charifi ; H. Baaziz ; M. R. Ellialtioglu

Source :

Journal of alloys and compounds [ 0925-8388 ] ; 2013.

RBID : Pascal:13-0189481

Descripteurs français

Pascal (Inist)
- Structure bande, Densité état électron, Méthode fonctionnelle densité, Autocohérence, Semimétal, Dispersion phonon, Moment magnétique, Elément alliage, Paramètre cristallin, Module compression, Point Curie, Constante élasticité, Alliage Heusler, Alliage ferromagnétique, Comportement Slater Pauling.

English descriptors

KwdEn :
- Alloying elements, Band structure, Bulk modulus, Curie point, Density functional method, Elastic constants, Electronic density of states, Heusler alloys, Lattice parameters, Magnetic moments, Magnetically soft alloy, Phonon dispersion, Self consistency, Semimetals, Slater Pauling behavior.

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 μ_B 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 E_F 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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

A01	`01`	`1`		`@0 0925-8388`
A03		`1`		`@0 J. alloys compd.`
A05				`@2 560`
A08	`01`	`1`	`ENG`	`@1 Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co₂MnX (X = Si, Ge, Al, Ga)`
A11	`01`	`1`		`@1 CANDAN (A.)`
A11	`02`	`1`		`@1 UGUR (G.)`
A11	`03`	`1`		`@1 CHARIFI (Z.)`
A11	`04`	`1`		`@1 BAAZIZ (H.)`
A11	`05`	`1`		`@1 ELLIALTIOGLU (M. R.)`
A14	`01`			`@1 Central Research and Practice Laboratory (AHILAB), Ahi Evran University @2 40100 Ba========gbreve;başi-Kirşehir @3 TUR @Z 1 aut.`
A14	`02`			`@1 Department of Physics, Faculty of Science, Gazi University @2 06500 Ankara @3 TUR @Z 2 aut.`
A14	`03`			`@1 Department of Physics, Faculty of Science, University of M'sila @2 28000 M'sila @3 DZA @Z 3 aut. @Z 4 aut.`
A14	`04`			`@1 Department of Physics Engineering, Faculty of Engineering, Hacettepe University @2 06800 Ankara @3 TUR @Z 5 aut.`
A20				`@1 215-222`
A21				`@1 2013`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 1151 @5 354000173287420350`
A44				`@0 0000 @1 © 2013 INIST-CNRS. All rights reserved.`
A45				`@0 48 ref.`
A47	`01`	`1`		`@0 13-0189481`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Journal of alloys and compounds`
A66	`01`			`@0 GBR`
C01	`01`		`ENG`	@0 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 μ_B 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 E_F 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.
C02	`01`	`3`		`@0 001B70A20L`
C02	`02`	`3`		`@0 001B60C20D`
C02	`03`	`3`		`@0 001B60B20D`
C03	`01`	`3`	`FRE`	`@0 Structure bande @5 02`
C03	`01`	`3`	`ENG`	`@0 Band structure @5 02`
C03	`02`	`3`	`FRE`	`@0 Densité état électron @5 03`
C03	`02`	`3`	`ENG`	`@0 Electronic density of states @5 03`
C03	`03`	`3`	`FRE`	`@0 Méthode fonctionnelle densité @5 04`
C03	`03`	`3`	`ENG`	`@0 Density functional method @5 04`
C03	`04`	`X`	`FRE`	`@0 Autocohérence @5 05`
C03	`04`	`X`	`ENG`	`@0 Self consistency @5 05`
C03	`04`	`X`	`SPA`	`@0 Autocoherencia @5 05`
C03	`05`	`3`	`FRE`	`@0 Semimétal @5 06`
C03	`05`	`3`	`ENG`	`@0 Semimetals @5 06`
C03	`06`	`X`	`FRE`	`@0 Dispersion phonon @5 07`
C03	`06`	`X`	`ENG`	`@0 Phonon dispersion @5 07`
C03	`06`	`X`	`SPA`	`@0 Dispersión fonón @5 07`
C03	`07`	`3`	`FRE`	`@0 Moment magnétique @5 08`
C03	`07`	`3`	`ENG`	`@0 Magnetic moments @5 08`
C03	`08`	`3`	`FRE`	`@0 Elément alliage @5 09`
C03	`08`	`3`	`ENG`	`@0 Alloying elements @5 09`
C03	`09`	`3`	`FRE`	`@0 Paramètre cristallin @5 11`
C03	`09`	`3`	`ENG`	`@0 Lattice parameters @5 11`
C03	`10`	`X`	`FRE`	`@0 Module compression @5 12`
C03	`10`	`X`	`ENG`	`@0 Bulk modulus @5 12`
C03	`10`	`X`	`SPA`	`@0 Módulo volumétrico @5 12`
C03	`11`	`3`	`FRE`	`@0 Point Curie @5 13`
C03	`11`	`3`	`ENG`	`@0 Curie point @5 13`
C03	`12`	`3`	`FRE`	`@0 Constante élasticité @5 14`
C03	`12`	`3`	`ENG`	`@0 Elastic constants @5 14`
C03	`13`	`3`	`FRE`	`@0 Alliage Heusler @5 16`
C03	`13`	`3`	`ENG`	`@0 Heusler alloys @5 16`
C03	`14`	`X`	`FRE`	`@0 Alliage ferromagnétique @5 21`
C03	`14`	`X`	`ENG`	`@0 Magnetically soft alloy @5 21`
C03	`14`	`X`	`SPA`	`@0 Aleación ferromagnética @5 21`
C03	`15`	`3`	`FRE`	`@0 Comportement Slater Pauling @4 CD @5 96`
C03	`15`	`3`	`ENG`	`@0 Slater Pauling behavior @4 CD @5 96`
N21				`@1 175`

Format Inist (serveur)

NO :	PASCAL 13-0189481 INIST
ET :	Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co₂MnX (X = Si, Ge, Al, Ga)
AU :	CANDAN (A.); UGUR (G.); CHARIFI (Z.); BAAZIZ (H.); ELLIALTIOGLU (M. R.)
AF :	Central Research and Practice Laboratory (AHILAB), Ahi Evran University/40100 Ba========gbreve;başi-Kirşehir/Turquie (1 aut.); Department of Physics, Faculty of Science, Gazi University/06500 Ankara/Turquie (2 aut.); Department of Physics, Faculty of Science, University of M'sila/28000 M'sila/Algérie (3 aut., 4 aut.); Department of Physics Engineering, Faculty of Engineering, Hacettepe University/06800 Ankara/Turquie (5 aut.)
DT :	Publication en série; Niveau analytique
SO :	Journal of alloys and compounds; ISSN 0925-8388; Royaume-Uni; Da. 2013; Vol. 560; Pp. 215-222; Bibl. 48 ref.
LA :	Anglais
EA :	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 μ_B 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 E_F 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.
CC :	001B70A20L; 001B60C20D; 001B60B20D
FD :	Structure bande; Densité état électron; Méthode fonctionnelle densité; Autocohérence; Semimétal; Dispersion phonon; Moment magnétique; Elément alliage; Paramètre cristallin; Module compression; Point Curie; Constante élasticité; Alliage Heusler; Alliage ferromagnétique; Comportement Slater Pauling
ED :	Band structure; Electronic density of states; Density functional method; Self consistency; Semimetals; Phonon dispersion; Magnetic moments; Alloying elements; Lattice parameters; Bulk modulus; Curie point; Elastic constants; Heusler alloys; Magnetically soft alloy; Slater Pauling behavior
SD :	Autocoherencia; Dispersión fonón; Módulo volumétrico; Aleación ferromagnética
LO :	INIST-1151.354000173287420350
ID :	13-0189481

Links to Exploration step

Pascal:13-0189481

Le document en format XML

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<term>Elastic constants</term>
<term>Electronic density of states</term>
<term>Heusler alloys</term>
<term>Lattice parameters</term>
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<term>Elément alliage</term>
<term>Paramètre cristallin</term>
<term>Module compression</term>
<term>Point Curie</term>
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<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>
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<fA14 i1="03"><s1>Department of Physics, Faculty of Science, University of M'sila</s1>
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<sZ>4 aut.</sZ>
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<fA14 i1="04"><s1>Department of Physics Engineering, Faculty of Engineering, Hacettepe University</s1>
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<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>
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</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>
<server><NO>PASCAL 13-0189481 INIST</NO>
<ET>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)</ET>
<AU>CANDAN (A.); UGUR (G.); CHARIFI (Z.); BAAZIZ (H.); ELLIALTIOGLU (M. R.)</AU>
<AF>Central Research and Practice Laboratory (AHILAB), Ahi Evran University/40100 Ba========gbreve;başi-Kirşehir/Turquie (1 aut.); Department of Physics, Faculty of Science, Gazi University/06500 Ankara/Turquie (2 aut.); Department of Physics, Faculty of Science, University of M'sila/28000 M'sila/Algérie (3 aut., 4 aut.); Department of Physics Engineering, Faculty of Engineering, Hacettepe University/06800 Ankara/Turquie (5 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Journal of alloys and compounds; ISSN 0925-8388; Royaume-Uni; Da. 2013; Vol. 560; Pp. 215-222; Bibl. 48 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
<CC>001B70A20L; 001B60C20D; 001B60B20D</CC>
<FD>Structure bande; Densité état électron; Méthode fonctionnelle densité; Autocohérence; Semimétal; Dispersion phonon; Moment magnétique; Elément alliage; Paramètre cristallin; Module compression; Point Curie; Constante élasticité; Alliage Heusler; Alliage ferromagnétique; Comportement Slater Pauling</FD>
<ED>Band structure; Electronic density of states; Density functional method; Self consistency; Semimetals; Phonon dispersion; Magnetic moments; Alloying elements; Lattice parameters; Bulk modulus; Curie point; Elastic constants; Heusler alloys; Magnetically soft alloy; Slater Pauling behavior</ED>
<SD>Autocoherencia; Dispersión fonón; Módulo volumétrico; Aleación ferromagnética</SD>
<LO>INIST-1151.354000173287420350</LO>
<ID>13-0189481</ID>
</server>
</inist>
</record>

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Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)

Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)

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