TATIANE DA SILVA NASCIMENTO

TATIANE DA SILVA NASCIMENTO

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Cobalt doping effects in zinc oxide
2024 - PEREIRA, LUCIANO F.D.; FERREIRA, WANDERSON L.; CORREA, BRUNO S.; COSTA, MESSIAS S.; COSTA, CLEIDILANE S.; FILHO, ARNALDO A.M.; SALES, TATIANE S.N.; BOSCH-SANTOS, BRIANNA; SCHELL, JULIANA; BURIMOVA, ANASTASIA; SAXENA, RAJENDRA N.; CABRERA-PASCA, GABRIEL A.; CARBONARI, ARTUR W.
In this paper, we investigate the solubility effects of Co in ZnO (Zn1−xCoxO, where x = 0, 0.03, 0.05, 0.1, 0.2, 0.25, 0.4, 0.8, and 1) by combining the results of perturbed angular correlation (PAC) spectroscopy using highly diluted 111Cd as probe nuclei and ab initio calculations based on spin-density functional theory (SDFT). This combined approach enables us to characterize the local structure around Cd ions, where, through PAC technique, it was possible to measure the EFG as a function of temperature and Co concentration and thereby monitor the changes in the structure and the Co solubility threshold in ZnO and the ZnO/CoO/Co3O4 mixed phase. The full-potential linear augmented plane wave plus local orbital (APW+lo) formalism were used here to describe the electronic structure of the supercells, including the atomic relaxations. These Ab initio calculations show an interesting behavior of the Cd and Co impurity levels in the band structure of ZnO, which explains the experimental results in terms of the origin of EFG and the evidence of ferromagnetic response.
Local crystalline structure of doped semiconductor oxides characterized by perturbed angular correlations
2022 - BURIMOVA, ANASTASIA; CARBONARI, ARTUR W.; LIMA, NICOLE P. de; MIRANDA FILHO, ARNALDO A.; SOUZA, ALEXANDRE P. dos S.; SALES, TATIANE da S.N.; FERREIRA, WANDERSON L.; PEREIRA, LUCIANO F.D.; CORREA, BRUNO S.; SAXENA, RAJENDRA N.
Doping semiconductor oxides with trace amounts of non-native elements can improve their properties such as bandgap and conductivity. The lack of local techniques makes the precise characterization of these materials difficult. Among the few techniques capable of providing local characterization, those based on hyperfine interactions at probe nuclei have the advantage of being well established, probing the material homogeneously and completely, thus investigating different regions of material. Some of these techniques are also quite sensitive even at extremely low dopant concentrations. The perturbed angular correlation technique, combined with first-principles calculations, has recently been shown to be a powerful method for characterizing doped semiconductor oxides. In this paper, we present a brief review of the unique information extracted from the semiconductor investigation with such a complex approach, including semiconductor oxides doped with cadmium and other elements. A strong relationship between the local environment, including electronic structure, and the nature of the dopant and the native element of the doped oxides is also shown.
DFT-based Calculations of the Magnetic Hyperfine Interactions at Cd Sites in RECd Compounds with the FP-LAPW ELK Code
2020 - SCALISE, LEVY; BURIMOVA, ANASTASIA; PEREIRA, LUCIANO F.; FERREIRA, WANDERSON; SALES, TATIANE; GONÇALVES, VITOR; CABRERA-PASCA, GABRIEL; SAXENA, RAJENDRA N.; CARBONARI, ARTUR W.
In this work we tested the methodology to map magnetic hyperfine interactions in strongly correlated materials using a free open-source all-electron FP-LAPW code ELK. The RECd (RE = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) series was chosen as a laboratory system, since an almost complete set of experimental data on the hyperfine parameters at Cd sites in these compounds was acquired previously with an extremely sensitive TDPAC technique [1]. Moreover, these TDPAC results were complemented with WIEN2k DFT calculations that allow a qualitative comparison of the two codes. The ELK calculations were performed with PBE96 GGA-type exchange-correlation functional, the cases of scalar relativistic approximation and fully relativistic relaxation of the states were treated separately. A dense k-mesh and adequate R(MT)K(max) were chosen in both cases to comply with the sensitivity of magnetic hyperfine parameters. We emphasize that the exploited version of ELK accounted for the contact field only. Yet, as it is the only contribution expected for Cd site in RECd, the values of B(hf), albeit generally overestimated, have shown reasonable agreement with the experiment (Fig. 1). Spin-orbit coupling taken into account led to a decrease in deviation from experimental data. An addition of the Hubbard-like term was essential to reach a tolerable result for CeCd. This behavior may be associated with a weaker localization of the 4f electron of Ce. Concerning the potential sources of discrepancy between our ELK results and those previously obtained with WIEN2k, (i) a different way of accounting for relativistic corrections, (ii) the use of GGA (our ELK study) versus LDA (previous WIEN2k study) and other details are discussed.
Local inspection of magnetic properties in GdMnIn by measuring hyperfine interactions
2020 - CABRERA-PASCA, G.A.; MAGNO, J.F.; FERREIRA, W.L.; CAMPOS, A.C.; BOSCH-SANTOS, B.; SALES, T.S.N.; PEREIRA, L.F.D.; BURIMOVA, A.; SAXENA, R.N.; FREITAS, R.S.; CARBONARI, A.W.
GdMn2 is a member of a series of Laves phase containing a rare-earth element and a magnetic 3dtransition metal with very peculiar magnetic properties[1]. Doping with a non-magnetic element such as indium affects these properties[2,3]. GdMnIn is reported to crystalize in the hexagonal MgNi2-type structure presenting a spin-glass behavior with no magnetic order attributed to the triangular spin frustration of magnetic ions[3]. The observed absence of long-range interactions by magnetization measurements along with the almost impossible measurements with neutron diffraction due to the presence of Gd with very high neutron absorption cross section makes the investigation of local exchange interactions in this compound very difficult. In the present work, measurements of hyperfine interactions at In sites using 111In(111Cd) probe nuclei were carried out by perturbed angular correlations (PAC) technique to investigate the local magnetic exchange in GdMnIn compound. Results displayed in Fig. 1 for the behavior of the major component (Vzz) of the electric field gradient (efg) tensor and the distribution of electric quadrupole frequency () show a strong instability of the electronic environment of In sites when temperature decreases indicating a Mn-In disorder. The weak magnetic hyperfine field at In sites also shown in Fig.1 with an anomalous temperature dependence below around 140 K along with the increase in the angle between Bhf and Vzz directions suggest a weak long-range exchange interaction.
DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code
2021 - 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.
Local inspection of magnetic properties in GdMnIn by measuring hyperfine interactions
2021 - CABRERA-PASCA, G.A.; MAGNO, J.F.; FERREIRA, W.L.; CAMPOS, A.C.; BOSCH-SANTOS, B.; SALES, T.S.N.; PEREIRA, L.F.D.; BURIMOVA, A.; SAXENA, R.N.; FREITAS, R.S.; CARBONARI, A.W.
GdMnIn is reported to crystallize in the hexagonal MgNi2-type structure presenting a spin-glass behavior with no magnetic order attributed to the triangular spin frustration of magnetic ions. In the present work, FC-ZFC magnetization, specific heat and AC susceptibility measurements along with the local magnetic exchange measured by hyperfine interactions at In sites are used to investigate the magnetic behavior in GdMnIn compound. The ZFC-FC magnetization curves exhibit an inflection which was ascribed to the antiferromagnetic transition at TN= 145 K. These curves also give an indication of thermomagnetic irreversibility at 118 K, which along with the absence of inflection in specific heat results might be associated to spin-glass behavior. Results of AC susceptibility and magnetic hyperfine field measured using 111In(111Cd) probe nuclei carried out by perturbed angular correlations (PAC) technique did not show evidence of spin-glass behavior. The thermomagnetic irreversibility in FC-ZFC curves along with results of hyerfine interactions suggest the presence of magneto-crystalline anisotropy effects and a weak long-range coupling in GdMnIn.