RT Journal Article
T1 Highly anisotropic electronic properties of the GdBa2Ca2Fe5O13 oxide: a DFT+U study of a potential air electrode for solid oxide fuel cells
A1 García Martín, Susana
A1 Politov, Boris
A1 Shein, Igor
AB Profound knowledge of the electronic structure of functional solids is essential to understand and optimize their properties. The current advances in electronic structure theory, together with the improvements in computing power, allow realization of affordable calculations of the electronic structure of complex solids with the aim of explaining or predicting properties of singular materials. This work presents a density functional theory study of the GdBa2Ca2Fe5O13 oxide, a potential air electrode for solid oxide fuel cells with a layered-perovskite-related structure, which presents ordering of three different coordination-polyhedra around the Fe3+ ion (FeO6 octahedra, FeO5 squared pyramids and FeO4 tetrahedra). The existence of these three different Fe3+-environments significantly impacts the electronic properties of this oxide leading to a narrow band gap. The band structure calculations of GdBa2Ca2Fe5O13 concludes that the FeO5 layers create the CB (conduction band), the FeO6-layers form the VB (valence band) and the FeO4 layers create insulating channels, leading to anisotropic electrical properties that coincide with the experimentally observed 2D magnetic, electrical, and structural characteristics of GdBa2Ca2Fe5O13.
PB Royal Society of Chemistry
YR 2025
FD 2025-09-22
LK https://hdl.handle.net/20.500.14352/130298
UL https://hdl.handle.net/20.500.14352/130298
LA eng
NO Politov, Boris, et al. «Highly Anisotropic Electronic Properties of the GdBa2 Ca2 Fe5 O13 Oxide: A DFT+ U Study of a Potential Air Electrode for Solid Oxide Fuel Cells». Physical Chemistry Chemical Physics, vol. 27, n.o 41, 2025, pp. 22039-53. DOI.org (Crossref), https://doi.org/10.1039/D5CP01780G.
NO European Union – Next Generation EU
NO Comunidad de Madrid
DS Docta Complutense
RD 26 feb 2026