ANASTASIA BURIMOVA
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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 26867 Effect of the magnetic impurity on the charge diffusion in highly dilute Ce doped LaMnO32020 - CABRERA-PASCA, G.A.; BOSCH-SANTOS, B.; BURIMOVA, A.; CORREA, E.L.; CARBONARI, A.W.LaMnO3+δ is a complex oxide, which, depending on the oxygen excess concentration, presents different crystalline structure and interesting magnetic and electric properties such as colossal magnetoresistance, polaron dynamics, multiferroic behavior, and charge-orbital ordering. This complexity requires different characterization techniques to draw a picture as complete as possible allowing a good understanding of these phenomena. Here, we have used the perturbed angular correlation (PAC) technique to measure hyperfine interactions at La and Mn sites of LaMnO3+δ(δ ∼0.15) using 140Ce and 111Cd at La sites as probe nuclei in order to investigate within an atomic scale the magnetic and electric interactions in this compound. The results show that 111Cd nuclei occupy highly symmetric local sites in agreement with a rhombohedral structure. The magnetic hyperfine field (Bhf ) measured with 111Cd at La sites is very small (Bhf = 0.40 T) due to the supertransferred magnetic field from Mn neighbors through oxygen orbitals. On the other hand, 140Ce nuclei at La sites present a saturation field of around 3.7 T much higher than that expected for La sites (due to the weak transfer field by superexchange mechanism). In addition, for temperature range above the magnetic ordering (200-300 K) a dynamic hyperfine interaction was observed characterized by the attenuation parameter λ(T) whose temperature dependence allowed to determine the activation energy (Ea) associated to charge transfer. The polarization of the 4f -electron of Ce impurities affects the local magnetic field at impurity sites as well as the Ea.