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First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds

Identifieur interne : 001B74 ( Main/Repository ); précédent : 001B73; suivant : 001B75

First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds

Auteurs : RBID : Pascal:12-0213104

Descripteurs français

Pascal (Inist)
- Méthode fonctionnelle densité, Densité état électron, Anisotropie magnétique, Aimantation, Susceptibilité magnétique, Champ cristallin, Hamiltonien, Lanthanide alliage, Structure bande, Cobalt alliage, Composé intermétallique, Indium alliage, Alliage ternaire, Monocristal, Métal transition alliage.

English descriptors

KwdEn :
- Band structure, Cobalt alloys, Crystal field, Density functional method, Electronic density of states, Hamiltonians, Indium alloys, Intermetallic compounds, Magnetic anisotropy, Magnetic susceptibility, Magnetization, Monocrystals, Rare earth alloys, Ternary alloys, Transition element alloys.

Abstract

The electronic structure of R₂CoIn₈ (R=Y, Pr, Nd, and Dy) intermetallic compounds is calculated from first principles based on the density functional theory (DFT). The Kohn-Sham single-particle equations of the DFT are solved using two independent computational methods, namely APW+lo and FPLO. First the structural properties of Y₂CoIn₈ are studied. Good agreement of calculated equilibrium volume and c/a ratio with the experimental data is found. Also we minimize the forces at equilibrium volume and calculate the symmetry-free structural parameters of the space group P4/mmm for Y₂CoIn₈. In Y₂CoIn₈, the Co 3d states are almost fully occupied and situated below the Fermi level. We applied the fixed-spin-moment method and a stable paramagnetic ground state for Y₃CoIn₈ was found. Finally, the crystal field (CF) parameters were calculated for R₌Pr, Nd and Dy from first principles. The microscopic tetragonal CF Hamiltonian was diagonalized and the obtained eigenvalues and eigenfunctions were used to predict the anisotropy of the magnetic properties of R₂CoIn₈ single crystals.

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CoIn<sub>8</sub>
 (R=Y, Pr, Nd, and Dy) intermetallic compounds</title>
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<term>Cobalt alloys</term>
<term>Crystal field</term>
<term>Density functional method</term>
<term>Electronic density of states</term>
<term>Hamiltonians</term>
<term>Indium alloys</term>
<term>Intermetallic compounds</term>
<term>Magnetic anisotropy</term>
<term>Magnetic susceptibility</term>
<term>Magnetization</term>
<term>Monocrystals</term>
<term>Rare earth alloys</term>
<term>Ternary alloys</term>
<term>Transition element alloys</term>
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<term>Susceptibilité magnétique</term>
<term>Champ cristallin</term>
<term>Hamiltonien</term>
<term>Lanthanide alliage</term>
<term>Structure bande</term>
<term>Cobalt alliage</term>
<term>Composé intermétallique</term>
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<front><div type="abstract" xml:lang="en">The electronic structure of R<sub>2</sub>
CoIn<sub>8</sub>
 (R=Y, Pr, Nd, and Dy) intermetallic compounds is calculated from first principles based on the density functional theory (DFT). The Kohn-Sham single-particle equations of the DFT are solved using two independent computational methods, namely APW+lo and FPLO. First the structural properties of Y<sub>2</sub>
CoIn<sub>8</sub>
 are studied. Good agreement of calculated equilibrium volume and c/a ratio with the experimental data is found. Also we minimize the forces at equilibrium volume and calculate the symmetry-free structural parameters of the space group P4/mmm for Y<sub>2</sub>
CoIn<sub>8</sub>
. In Y<sub>2</sub>
CoIn<sub>8</sub>
, the Co 3d states are almost fully occupied and situated below the Fermi level. We applied the fixed-spin-moment method and a stable paramagnetic ground state for Y<sub>3</sub>
CoIn<sub>8</sub>
 was found. Finally, the crystal field (CF) parameters were calculated for R<sub>=</sub>
Pr, Nd and Dy from first principles. The microscopic tetragonal CF Hamiltonian was diagonalized and the obtained eigenvalues and eigenfunctions were used to predict the anisotropy of the magnetic properties of R<sub>2</sub>
CoIn<sub>8</sub>
 single crystals.</div>
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CoIn<sub>8</sub>
 (R=Y, Pr, Nd, and Dy) intermetallic compounds is calculated from first principles based on the density functional theory (DFT). The Kohn-Sham single-particle equations of the DFT are solved using two independent computational methods, namely APW+lo and FPLO. First the structural properties of Y<sub>2</sub>
CoIn<sub>8</sub>
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CoIn<sub>8</sub>
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<s5>48</s5>
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First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds

First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds

Descripteurs français

English descriptors

Abstract

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Le document en format XML

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Pour mettre un lien sur cette page dans le réseau Wicri