TATIANE DA SILVA NASCIMENTO
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Artigo IPEN-doc 27768 DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code2021 - 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.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.Artigo IPEN-doc 27751 Synthesis and characterization of Fe3O4-HfO2 nanoparticles by hyperfine interactions measurements2021 - SALES, T.S.N.; BURIMOVA, A.; RODRIGUES, P.S.; MATOS, I.T.; CABRERA-PASCA, G.A.; SAXENA, R.N.; PEREIRA, L.F.D.; OTUBO, L.; CARBONARI, A.W.Nanoparticles (NPs) that combine biocompatibility and enhanced physical characteristics for biomedical applications are currently an area of intense scientific research. Hafnium oxide NPs are an innovative approach in the anticancer treatment by radiotherapy due to their low toxicity and enhancement of local dose in the tumor reducing the total radiation dose for the patient. The combination of this property with the excellent magnetic hyperthermia performance of Fe3O4 NPs can produce a promising nanomaterial for cancer therapy. In this work, we attempted to synthesize nanoscale samples of HfO2 doped with nominal 10 at.% Fe, and Fe3O4 doped with Hf at 10 at.% level using simple chemical routes. The crystal structure of the samples was characterized by X-ray diffraction. The material was irradiated with neutrons in a research reactor, the nuclear reaction 180Hf(n, γ)181Hf yielding the probe nucleus 181Hf(181Ta) used in the perturbed angular correlations experiments to measure hyperfine interactions. Despite their immediate response to the external magnetic field, at local level both samples showed only electric quadrupole interaction typical of the monoclinic hafnia indicating that Fe replaces Hf in HfO2 NPs, but, rather than substituting Fe, Hf enters magnetite in the form of HfO2 clusters. Transmission Electron Microscopy was exploited to study the morphology of these complex systems, as well as to localize hafnia clusters and understand the nature of their coupling to Fe3O4 specks.Artigo IPEN-doc 26466 Magnetic field at Ce impurities in La sites of La0.5Ba0.5MnO3 double perovskites2019 - BOSCH-SANTOS, B.; NASCIMENTO, N.M.; SAIKI, M.; CORREA, E.L.; SALES, T.S.N.; PEREIRA, L.F.D.; CABRERA-PASCA, G.A.; SAXENA, R.N.; SCHELL, J.; CARBONARI, A.W.Due to its rich variety of electromagnetic properties, such as a colossal magnetoresistance, charge and orbital ordering, and metal-insulator transition, the magnetic behavior in La0.5Ba0.5MnO3 double perovskite compounds has been investigated by several techniques, however more experimental data, especially from atomic resolution techniques, are still necessary to understand such complex behavior. In this paper, we have used a nuclear and short-range technique, the Perturbed Angular Correlation (PAC) spectroscopy, to investigate the magnetic hyperfine interaction at the 140Ce and 111Cd probe nuclei as impurities occupying La sites. This double perovskite samples were synthesized by Sol- Gel route. The crystal structure was determined by X-ray diffraction and the analyses showed that this method produced perovskite oxides with cubic structure in Pm-3m space group and the homogeneity was determined by Transmission Electron Microscopy (TEM). The local properties investigated by PAC spectroscopy revealed a ferromagnetic transition temperature above 300 K and a pure antiferromagnetic interaction below 100 K. Moreover, it also indicates an anomalous behavior of the temperature dependence of magnetic hyperfine field at La sites measured with 140Ce probe nuclei, which can be ascribed to the contribution of 4f band of Ce to Magnetic Hyperfine Field (Bhf) at low temperatures due to the increase in its localized character.