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First-principles LDA+ U study of magnetism in CuxIn1-xN

Identifieur interne : 000C91 ( Main/Repository ); précédent : 000C90; suivant : 000C92

First-principles LDA+ U study of magnetism in CuxIn1-xN

Auteurs : RBID : Pascal:13-0123196

Descripteurs français

Pascal (Inist)
- Chaleur formation, Spin polarisé, Transition magnétique, Addition cuivre, Approximation densité locale, Méthode fonctionnelle densité, Onde plane, Aimantation, Hybridation, Nitrure d'indium, Semiconducteur semimagnétique, InN, Correction Hubbard multiorbitale.

English descriptors

KwdEn :
- Copper additions, Density functional method, Heat of formation, Hybridization, Indium nitride, LDA plus U formalism, Local density approximation, Magnetic transitions, Magnetization, Plane waves, Polarized spin, Semimagnetic semiconductors.

Abstract

We have carried out First-principles spin-polarized calculations in order to study the electronic structure and magnetism in Cu-doped InN using the LDA+U and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We found a stable ferromagnetic state in Cu_0.0625In_0.9375N with a total magnetization of 1.98μ_B per supercell, indicating Cu orders ferromagnetically in InN. The results indicate that the ferromagnetic ground state originates from the hybridized Cu(3d)-N(2p)-In(5p)-N(2p) chain formed through p-d coupling. Formation energy and ground state calculations have been performed for ferromagnetic and antiferromagnetic states of Cu_xIn_1-xN (x=0,0625 and 0,125) by LDA+U and LDA formalisms. A weak ferromagnetic behavior for Cu_xIn_1-xN (x = 0,125) was found. The results predicted an AFM ground state for cases where the Cu atoms are closer. For longer Cu-Cu distances a stable FM ground state was found. This ferromagnetic behavior in Cu_xIn_1-xN (x = 0,125) could be tuned with In or N vacancies.

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Le document en format XML

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In<sub>1-x</sub>
N</title>
<author><name sortKey="Gonzalez Garcia, Alvaro" uniqKey="Gonzalez Garcia A">Alvaro Gonzalez-Garcia</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte</s1>
<s2>Barranquilla</s2>
<s3>COL</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Colombie</country>
<wicri:noRegion>Barranquilla</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Lopez Perez, William" uniqKey="Lopez Perez W">William Lopez-Perez</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte</s1>
<s2>Barranquilla</s2>
<s3>COL</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Colombie</country>
<wicri:noRegion>Barranquilla</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Gonzalez Hernandez, Rafael" uniqKey="Gonzalez Hernandez R">Rafael Gonzalez-Hernandez</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte</s1>
<s2>Barranquilla</s2>
<s3>COL</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
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<country>Colombie</country>
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<term>Density functional method</term>
<term>Heat of formation</term>
<term>Hybridization</term>
<term>Indium nitride</term>
<term>LDA plus U formalism</term>
<term>Local density approximation</term>
<term>Magnetic transitions</term>
<term>Magnetization</term>
<term>Plane waves</term>
<term>Polarized spin</term>
<term>Semimagnetic semiconductors</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Chaleur formation</term>
<term>Spin polarisé</term>
<term>Transition magnétique</term>
<term>Addition cuivre</term>
<term>Approximation densité locale</term>
<term>Méthode fonctionnelle densité</term>
<term>Onde plane</term>
<term>Aimantation</term>
<term>Hybridation</term>
<term>Nitrure d'indium</term>
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<term>InN</term>
<term>Correction Hubbard multiorbitale</term>
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<front><div type="abstract" xml:lang="en">We have carried out First-principles spin-polarized calculations in order to study the electronic structure and magnetism in Cu-doped InN using the LDA+U and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We found a stable ferromagnetic state in Cu<sub>0.0625</sub>
In<sub>0.9375</sub>
N with a total magnetization of 1.98μ<sub>B</sub>
 per supercell, indicating Cu orders ferromagnetically in InN. The results indicate that the ferromagnetic ground state originates from the hybridized Cu(3d)-N(2p)-In(5p)-N(2p) chain formed through p-d coupling. Formation energy and ground state calculations have been performed for ferromagnetic and antiferromagnetic states of Cu<sub>x</sub>
In<sub>1-x</sub>
N (x=0,0625 and 0,125) by LDA+U and LDA formalisms. A weak ferromagnetic behavior for Cu<sub>x</sub>
In<sub>1-x</sub>
N (x = 0,125) was found. The results predicted an AFM ground state for cases where the Cu atoms are closer. For longer Cu-Cu distances a stable FM ground state was found. This ferromagnetic behavior in Cu<sub>x</sub>
In<sub>1-x</sub>
N (x = 0,125) could be tuned with In or N vacancies.</div>
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<fC01 i1="01" l="ENG"><s0>We have carried out First-principles spin-polarized calculations in order to study the electronic structure and magnetism in Cu-doped InN using the LDA+U and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We found a stable ferromagnetic state in Cu<sub>0.0625</sub>
In<sub>0.9375</sub>
N with a total magnetization of 1.98μ<sub>B</sub>
 per supercell, indicating Cu orders ferromagnetically in InN. The results indicate that the ferromagnetic ground state originates from the hybridized Cu(3d)-N(2p)-In(5p)-N(2p) chain formed through p-d coupling. Formation energy and ground state calculations have been performed for ferromagnetic and antiferromagnetic states of Cu<sub>x</sub>
In<sub>1-x</sub>
N (x=0,0625 and 0,125) by LDA+U and LDA formalisms. A weak ferromagnetic behavior for Cu<sub>x</sub>
In<sub>1-x</sub>
N (x = 0,125) was found. The results predicted an AFM ground state for cases where the Cu atoms are closer. For longer Cu-Cu distances a stable FM ground state was found. This ferromagnetic behavior in Cu<sub>x</sub>
In<sub>1-x</sub>
N (x = 0,125) could be tuned with In or N vacancies.</s0>
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<s5>05</s5>
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<s5>52</s5>
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First-principles LDA+ U study of magnetism in CuxIn1-xN

First-principles LDA+ U study of magnetism in CuxIn1-xN

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English descriptors

Abstract

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