DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code

MACIEL, L.S.; BURIMOVA, A.; PEREIRA, L.F.D.; FERREIRA, W.L.; SALES, T.S.N.; GONÇALVES, V.C.; CABRERA-PASCA, G.A.; SAXENA, R.N.; CARBONARI, A.W.

DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code

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2021

Autores IPEN

ANASTASIA BURIMOVA

WANDERSON LOBATO FERREIRA

VITOR CAVALCANTI GONÇALVES

ARTUR WILSON CARBONARI

RAJENDRA NARAIN SAXENA

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AIP Advances

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Resumo

In the work here reported, we have calculated magnetic hyperfine interactions in rare-earth (R) intermetallic compounds by using the free open-source all-electron ELK code. The RCd (R = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) series was chosen as a test system because an almost complete set of experimental data on the hyperfine parameters at Cd sites was acquired through the time differential perturbed angular correlation (TDPAC) spectroscopy as previously reported. Moreover, results on magnetic hyperfine field (Bhf ) from WIEN2k code were also reported allowing a qualitative comparison analysis. We emphasize that the utilized version of ELK accounted for the contact field only. Yet, as it is the only contribution expected for Cd site in RCd compounds, the calculated Bhf values are in reasonable agreement with the experimental results. The Spin-orbit coupling when taken into account led to a decrease in deviation from experimental data. Addition, the Hubbard-like term was revealed crucial in order to make Bhf predictions for CeCd, suggesting that this behavior may be associated with a weaker 4f electron localization in Ce.

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MACIEL, L.S.; BURIMOVA, A.; PEREIRA, L.F.D.; FERREIRA, W.L.; SALES, T.S.N.; GONÇALVES, V.C.; CABRERA-PASCA, G.A.; SAXENA, R.N.; CARBONARI, A.W. DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code. AIP Advances, v. 11, n. 2, p. 025010-1 - 025010-4, 2021. DOI: 10.1063/9.0000161. Disponível em: http://repositorio.ipen.br/handle/123456789/31997. Acesso em: 28 Feb 2025.

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