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Quantitative near-atomic-resolution oxidation-state mapping in complex oxide heterostructures by electron energy-loss spectroscopy

  • Ioannis Iatrakis
  • Zitao Zhang
  • Ricardo Egoavil
  • Emma van der Minne
  • Christoph Baeumer
  • Frank de Groot
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Abstract

We present a theoretical framework for quantitative oxidation state mapping of transition-metal and rare-earth elements from near-atomic-resolution electron energy-loss spectroscopy (EELS) in complex oxide heterostructures. The total inelastic differential cross section of transition-metal L2,3 and rare-earth M4,5 edges is calculated by combining the relaxed Dirac-Hartree-Fock ionization cross section with ligand-field multiplet theory for the discrete transitions. We apply the approach to two correlated-oxide heterostructures, La0.67Sr0.33MnO3/LaCr0.2Mn0.2Fe0.2Co0.2Ni0.2O3/SrTiO3 and NdNiO3/La0.67Sr0.33MnO3/NdGaO3, which include a wide range of transition-metal and rare-earth elements with overlapping features. The method resolves the oxidation states of Cr, Mn, Fe and Co and identifies the Ni contribution within the LaCr0.2Mn0.2Fe0.2Co0.2Ni0.2O3 layer at near-atomic resolution. We find predominantly Co2+ together with mixed Mn2+/Mn3+/Mn4+ character, indicating site-specific valence redistribution within the layer. We also separate overlapping spectral features, such as La-M4,5 and Ni-L2,3 edges in the NdNiO3/La0.67Sr0.33MnO3/NdGaO3 heterostructure, thereby recovering the intrinsic Ni-L2,3 excitation spectrum. We find that the effective Ni valence in NdNiO3 deviates from the simple ionic picture. More broadly, this work establishes a generic method for quantitative valence mapping from near-atomic-resolution EELS, applicable to a wide range of experimental conditions for the study of local electronic structure of complex oxides.

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Cite

BibTeXRIS
BibTeX
@misc{iatrakis2026quantitative,
  title = {{Quantitative near-atomic-resolution oxidation-state mapping in complex oxide heterostructures by electron energy-loss spectroscopy}},
  author = {Ioannis Iatrakis and Zitao Zhang and Ricardo Egoavil and Emma van der Minne and Christoph Baeumer and Frank de Groot},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.04797},
  eprint = {2610.04797},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.04797},
}
RIS
TY  - UNPB
TI  - Quantitative near-atomic-resolution oxidation-state mapping in complex oxide heterostructures by electron energy-loss spectroscopy
AU  - Ioannis Iatrakis
AU  - Zitao Zhang
AU  - Ricardo Egoavil
AU  - Emma van der Minne
AU  - Christoph Baeumer
AU  - Frank de Groot
PY  - 2026
DA  - 2026/10/03
PB  - arXiv
DO  - 10.48550/arxiv.2610.04797
UR  - https://arxiv.org/abs/2610.04797
AB  - We present a theoretical framework for quantitative oxidation state mapping of transition-metal and rare-earth elements from near-atomic-resolution electron energy-loss spectroscopy (EELS) in complex oxide heterostructures. The total inelastic differential cross section of transition-metal L_2,3 and rare-earth M_4,5 edges is calculated by combining the relaxed Dirac-Hartree-Fock ionization cross section with ligand-field multiplet theory for the discrete transitions. We apply the approach to two correlated-oxide heterostructures, La_0.67Sr_0.33MnO_3/LaCr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2O_3/SrTiO_3 and NdNiO_3/La_0.67Sr_0.33MnO_3/NdGaO_3, which include a wide range of transition-metal and rare-earth elements with overlapping features. The method resolves the oxidation states of Cr, Mn, Fe and Co and identifies the Ni contribution within the LaCr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2O_3 layer at near-atomic resolution. We find predominantly Co^2+ together with mixed Mn^2+/Mn^3+/Mn^4+ character, indicating site-specific valence redistribution within the layer. We also separate overlapping spectral features, such as La-M_4,5 and Ni-L_2,3 edges in the NdNiO_3/La_0.67Sr_0.33MnO_3/NdGaO_3 heterostructure, thereby recovering the intrinsic Ni-L_2,3 excitation spectrum. We find that the effective Ni valence in NdNiO_3 deviates from the simple ionic picture. More broadly, this work establishes a generic method for quantitative valence mapping from near-atomic-resolution EELS, applicable to a wide range of experimental conditions for the study of local electronic structure of complex oxides.
ER  -