Experimental versus<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="italic">ab</mml:mi><mml:mi> </mml:mi><mml:mi mathvariant="italic">initio</mml:mi></mml:math>x-ray absorption of iron-doped zirconia: Trends in O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>K</mml:mi></mml:math>-edge spectra as a function of iron doping

Douma, Dick Hartmann; Ciprian, R.; Lamperti, Alessio; Lupo, Pierpaolo; Cianci, E.; Sangalli, Davide; Casoli, F.; Nasi, L.; Albertini, F.; Torelli, Piero; Debernardi, A.

doi:10.1103/physrevb.90.205201

Cited by 19 publications

(20 citation statements)

References 30 publications

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“…As indicated by the arrow in Fig. 5(b), the pre-edge peaks occur at ∼2 eV below the A peak and are correlated to the dipole transition from O 1s to O 2p up-spin states hybridized with the unoccupied Fe 3d up-spin states [62]. This implies that the Fe 3d 5 orbitals are in the high spin polarization with e 2 g t 3 2g electron configuration, as based on ligand-field theory [64].…”

Section: Resultsmentioning

confidence: 91%

“…The broad C band in the region of 535-545 eV in Fig. 5(b) can be attributed to the mixture of Bi 6p, Sm 6s, Fe 4s/4p, and O 2p configurations [61,62]. BFO shows a broader C band than BFO5Sm and BFO10Sm, indicating a highly disordered configuration of electronic states.…”

Section: Resultsmentioning

confidence: 92%

“…The well-resolved profiles in BFO5Sm and BFO10Sm suggest crystalline structures as revealed in the (001) XRD peaks in Fig. 1(a) [62]. The A and B peaks can be identified as the t 2g and e g orbital bands separated by the ligand-field (LF) splitting [63,64].…”

Section: Resultsmentioning

confidence: 92%

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Enhanced photovoltaic effects in A-site samarium doped BiFeO3 ceramics: The roles of domain structure and electronic state

Chen

et al. 2016

Journal of the European Ceramic Society

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This work reports enhanced photovoltaic (PV) responses of (Bi 1 − x Sm x)FeO 3 (x = 0.0, 0.05, 0.10) ceramics (BFO100xSm) with ITO film under near-ultraviolet irradiation (= 405 nm). The ceramics were characterized by micro-Raman scattering, high-resolution transmission electron microscopy, and synchrotron X-ray absorption spectroscopy (XAS). A rhombohedral R3c symmetry with tilted FeO 6 octahedra has been confirmed. The Fe K-edge absorption spectra reveal a slight shift toward higher energy as A-site Sm 3+ substitution increases. The oxygen K-edge XAS reveals an enhancement of hybridization between the O 2p and unoccupied Fe 3d states due to Sm doping. The optical band gaps are in the range of 2.15-2.24 eV. The maximal PV power-conversion and external quantum efficiencies respectively reach 0.37% and 4.1% in the ITO/BFO5Sm/Au heterostructure. The PV responses can be described quantitatively by a p-n-junctionlike model. The domain structures and hybridization between the O 2p and Fe 3d states play important roles for the PV responses.

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Section: Resultsmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 92%

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Enhanced photovoltaic effects in A-site samarium doped BiFeO3 ceramics: The roles of domain structure and electronic state

Chen

et al. 2016

Journal of the European Ceramic Society

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“…3b show a slight increase in Ba-doped compounds, suggesting that the hybridization effect of the O 2p and Fe 3d orbitals was decreased by the A-site Ba substitution. The broad C band in the region of *537-550 eV can be attributed to the mixture of Bi 6p, Ba 6s, Fe 4s/4p, and O 2p configurations [65,68]. As indicated by the arrow, a weak pre-edge peak appears at *530.5 eV and is attributed to the dipole transition from O 1s to the high-spin O 2p states hybridized with the unoccupied high-spin Fe 3d 5 (t 2g 3 e g 2 ) state [67,68].…”

Section: Resultsmentioning

confidence: 99%

“…The broad C band in the region of *537-550 eV can be attributed to the mixture of Bi 6p, Ba 6s, Fe 4s/4p, and O 2p configurations [65,68]. As indicated by the arrow, a weak pre-edge peak appears at *530.5 eV and is attributed to the dipole transition from O 1s to the high-spin O 2p states hybridized with the unoccupied high-spin Fe 3d 5 (t 2g 3 e g 2 ) state [67,68]. Figure 4 shows hysteresis loops of magnetization (M) versus magnetic field (H) at and below room temperature.…”

Section: Resultsmentioning

confidence: 99%

Magnetization, phonon, and X-ray edge absorption in barium-doped BiFeO3 ceramics

Yue

Chen

et al. 2016

J Mater Sci

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Magnetization hysteresis loops, dc and ac magnetic susceptibilities, and Raman vibrations have been characterized in (Bi 1-x Ba x )FeO 3-d ceramics for x = 0.0, 0.05, 0.10, and 0.15 as functions of temperature. Ferromagnetic hysteresis loops were observed in Ba-doped compounds with increasing magnetization as Ba substitution increases. High-resolution synchrotron Fe K-and L 2,3 -edge X-ray absorptions reveal an Fe 3? valence and a modification of the Fe-O-Fe bond structure by the A-site Ba substitution. The oxygen K-edge X-ray absorption suggests that the hybridization of the O 2p and Fe 3d orbitals was reduced by the Ba 2? substitution. Field-cooled and zero-field-cooled magnetic susceptibilities reveal a spin-glass behavior, which was enhanced with increasing Ba substitution. Raman vibrations of the Bi-and Fe-sensitive E(2) and A 1 (1) modes reveal frequency softening and step-like anomalies in full-width-at-half-maximum in the vicinity of *150-250 K, which were attributed to spin-phonon interaction while magnetic ordering transitions take place.

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Ferroelectric, ferromagnetic and magneto-capacitance properties of Sm-doped BiFeO3-BaTiO3 solid solution

et al. 2023

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Experimental versusab initiox-ray absorption of iron-doped zirconia: Trends in OK-edge spectra as a function of iron doping

Cited by 19 publications

References 30 publications

Enhanced photovoltaic effects in A-site samarium doped BiFeO3 ceramics: The roles of domain structure and electronic state

Enhanced photovoltaic effects in A-site samarium doped BiFeO3 ceramics: The roles of domain structure and electronic state

Magnetization, phonon, and X-ray edge absorption in barium-doped BiFeO3 ceramics

Ferroelectric, ferromagnetic and magneto-capacitance properties of Sm-doped BiFeO3-BaTiO3 solid solution

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