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Título: | Orbital occupancy and hybridization in strained SrV O3 epitaxial films |
Autor: | Mirjolet, Mathieu; Vasili, Hari Babu; Valadkhani, Adrian; Santiso, José CSIC ORCID; Borisov, Vladislav; Gargiani, Pierluigi; Valvidares, Manuel; Valentí, Roser; Fontcuberta, Josep CSIC ORCID | Palabras clave: | Atomic orbital Electronic structure Epitaxial strain First-principles calculations Transition metal oxides Transparent conducting oxides Vanadates |
Fecha de publicación: | 9-sep-2021 | Editor: | American Physical Society | Citación: | Physical Review Materials 5: 095002 (2021) | Resumen: | Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO3), having a single electron in a 3d orbital, is thought to be the simplest example of strongly correlated metallic oxides. Here, we determine the effects of epitaxial strain on the electronic properties of SrVO3 thin films, where the metal-oxide sublattice is corner connected. Using x-ray absorption and x-ray linear dichroism at the VL2,3 and O K edges, it is observed that tensile or compressive epitaxial strain change the hierarchy of orbitals within the t2g and eg manifolds. Data show a remarkable 2p-3d hybridization, as well as a strain-induced reordering of the V3d(t2g,eg) orbitals. The latter is itself accompanied by a consequent change of hybridization that modulates the hybrid π∗ and σ∗ orbitals and the carrier population at the metal ions, challenging a rigid band picture. | Versión del editor: | http://doi.org/10.1103/PhysRevMaterials.5.095002 | URI: | http://hdl.handle.net/10261/265489 | DOI: | 10.1103/PhysRevMaterials.5.095002 | Identificadores: | doi: 10.1103/PhysRevMaterials.5.095002 issn: 2475-9953 |
Aparece en las colecciones: | (CIN2) Artículos (ICMAB) Artículos |
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Orbital_occupancy_n_hybridization_in_strained_SrVO3.pdf | 2,76 MB | Adobe PDF | Visualizar/Abrir |
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