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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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.
Como referenciar
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: 30 Dec 2025.
Esta referência é gerada automaticamente de acordo com as normas do estilo IPEN/SP (ABNT NBR 6023) e recomenda-se uma verificação final e ajustes caso necessário.