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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/GA202%2F09%2F1027" target="_blank" >GA202/09/1027: Exotické kvantové stavy v intermetalikách s 4f- a 5f-elektrony</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physica B: Condensed Matter

ISSN

0921-4526

e-ISSN

—

Svazek periodika

407

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

3

Strana od-do

2524-2526

Kód UT WoS článku

000304664500031

EID výsledku v databázi Scopus

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