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

Autor(es)

Maciel, L. S. ^[1] ; Burimova, A. ^[1] ; Pereira, L. F. D. ^[1] ; Ferreira, W. L. ^[1] ; Sales, T. S. N. ^[1] ; Goncalves, V. C. ^[1] ; Cabrera-Pasca, G. A. ^[2] ; Saxena, R. N. ^[1] ; Carbonari, A. W. ^[1]

Afiliação do(s) autor(es)

^[1] IPEN CNEN SP, Inst Pesquisas Energet & Nucl, BR-05508000 Sao Paulo, SP - Brazil

^[2] Univ Fed Para, Fac Ciencias Exatas & Tecnol, BR-68440000 Abaetetuba, PA - Brazil

• Tipo de documento: Artigo Científico
• Fonte: AIP ADVANCES; v. 11, n. 2 FEB 1 2021.
• Citações Web of Science: 0

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 (B-hf) 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 B-hf 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 B-hf predictions for CeCd, suggesting that this behavior may be associated with a weaker 4f electron localization in Ce. (AU)

• Processo FAPESP: 19/15620-0 - Adequando nanoparticulas de MFe2O4 (M=Co,Ni) para aplicações biomédicas in vivo: dopagem com elementos de terras raras e recobimento biocompatível
• Beneficiário: Anastasia Nikolaevna Burimova
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado