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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10126104" target="_blank" >RIV/00216208:11320/12:10126104 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.physb.2012.03.060" target="_blank" >http://dx.doi.org/10.1016/j.physb.2012.03.060</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.physb.2012.03.060" target="_blank" >10.1016/j.physb.2012.03.060</a>

Result language
angličtina
Original language name
First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds
Original language description
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 + Io 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 Y2CoIn8 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 wer
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GA202%2F09%2F1027" target="_blank" >GA202/09/1027: Exotic quantum states in 4f- and 5f-electron intermetallics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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