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RESEARCH PAPER · Inorganic Chemistry · 2023

Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ(0 < δ < 1) Modeled by DFT Methods

Marianela Gómez-Toledo, Sara A. López‐Paz, Susana García‐Martín, Maria Elena Arroyo-de Dompablo

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Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ(0 < δ < 1) Modeled by DFT MethodsOriginalDFT + U study of the structural, electronic and magnetic properties in the EuCoO3, EuFeO3, and EuCo0.5Fe0.5O3 type perovskite compounds10The SCAN+ U method in the investigation of complex transition metal oxides: a case study on YSr 2 Cu 2 FeO 7+ δ ( δ = 0, 1)6Upgrading photocatalytic hydrogen evolution in Ba–Sr–Ta–O perovskite-type layered structures8Ab Initio Investigation of Oxygen Ion Diffusion in the Layered Perovskite System YSr2Cu2FeO7+δ (0 < δ < 1)6Triple Magnetic Stacking in an Iron-Containing Cuprate with Cu–Fe–Cu Magnetic Blocks1Highly anisotropic electronic properties of the GdBa 2 Ca 2 Fe 5 O 13 oxide: a DFT+ U study of a potential air electrode for solid oxide fuel cells1Thermodynamic stability and functional properties of YSr2Cu2-xFe1+xO7+δ oxides governed by specific defect interactions1DFT insights on iron-based layered perovskites as oxygen catalysts2Current market status of solid oxide hydrogen technology: From starting materials to system level4Dimensionality and Compositional Effects on Sr–Fe-Based Ruddlesden–Popper Oxides for Oxygen Catalysis2Competitive solid oxide cells using YSr2Cu2FeO7+δ based oxygen electrodes prepared by combustion synthesis0

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  1. DFT + U study of the structural, electronic and magnetic properties in the EuCoO3, EuFeO3, and EuCo0.5Fe0.5O3 type perovskite compounds

    Journal of Magnetism and Magnetic Materials · 2023-11-21

    Jorge Pilo, E.P. Arévalo-López, J. M. Cervantes, Raul Escamilla, M. Romero

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  2. The SCAN+ U method in the investigation of complex transition metal oxides: a case study on YSr 2 Cu 2 FeO 7+ δ ( δ = 0, 1)

    Physical Chemistry Chemical Physics · 2024-01-01

    Marianela Gómez-Toledo, Maria Elena Arroyo-de Dompablo

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  3. Upgrading photocatalytic hydrogen evolution in Ba–Sr–Ta–O perovskite-type layered structures

    International Journal of Hydrogen Energy · 2024-03-23

    Marianela Gómez-Toledo, Khalid Boulahya, Laura Collado, Víctor A. de la Peña O’Shea, Maria Elena Arroyo-de Dompablo

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  4. Ab Initio Investigation of Oxygen Ion Diffusion in the Layered Perovskite System YSr2Cu2FeO7+δ (0 < δ < 1)

    Applied Sciences · 2024-07-27

    Marianela Gómez-Toledo, Maria Elena Arroyo-de Dompablo

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  5. Triple Magnetic Stacking in an Iron-Containing Cuprate with Cu–Fe–Cu Magnetic Blocks

    Chemistry of Materials · 2024-08-27

    Sara A. López‐Paz, Dita Puspita Sari, J. Sánchez‐Marcos, Leandro Liborio, Simone Sturniolo, C. Ritter, Adrian D. Hillier, Miguel Ángel Alario Franco

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  6. Highly anisotropic electronic properties of the GdBa 2 Ca 2 Fe 5 O 13 oxide: a DFT+ U study of a potential air electrode for solid oxide fuel cells

    Physical Chemistry Chemical Physics · 2025-01-01

    B.V. Politov, Igor R. Shein, Susana García‐Martín

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  7. Thermodynamic stability and functional properties of YSr2Cu2-xFe1+xO7+δ oxides governed by specific defect interactions

    Journal of Physics and Chemistry of Solids · 2025-05-27

    K.S. Tolstov, E.I. Protasova, B.V. Politov, A.M. Shalamova, Alexey Yu. Suntsov

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  8. DFT insights on iron-based layered perovskites as oxygen catalysts

    Journal of Materiomics · 2025-09-27

    Maria Elena Arroyo-de Dompablo, Marianela Gómez-Toledo

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  9. Current market status of solid oxide hydrogen technology: From starting materials to system level

    Energy Reports · 2026-02-09

    Kandela Ruiz, Xabier Júdez, Miguel Fantova, Susana García‐Martín, Flaviano García‐Alvarado, Paula Ciaurriz, Mónica Aguado, Íñigo Garbayo

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  10. Dimensionality and Compositional Effects on Sr–Fe-Based Ruddlesden–Popper Oxides for Oxygen Catalysis

    Chemistry of Materials · 2026-03-21

    Marianela Gómez-Toledo, Ulises Amador, Maria Elena Arroyo-de Dompablo

    Read original paper ↗ ·

  11. Competitive solid oxide cells using YSr2Cu2FeO7+δ based oxygen electrodes prepared by combustion synthesis

    Journal of Power Sources · 2026-10-09

    Juan Zueco-Vincelle, Rafael Marín-Gamero, Carmen de la Torre-Gamarra, Alodia Orera, Flaviano García‐Alvarado, Susana García‐Martín, M. Laguna

    Read original paper ↗ ·
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