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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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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Author(s):
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]
Total Authors: 9
Affiliation:
[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
Total Affiliations: 2
Document type: Journal article
Source: AIP ADVANCES; v. 11, n. 2 FEB 1 2021.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 19/15620-0 - Tuning MFe2O4 (M=Co,Ni) nanoparticles for in vivo biomedical applications: Doping with rare earths and biocompatible coating
Grantee:Anastasia Nikolaevna Burimova
Support Opportunities: Scholarships in Brazil - Post-Doctoral