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PreprintarXiv licencearXiv

X-ray absorption spectroscopic studies of oxygen-deficient double perovskite oxide NdBaCo2O5+δ (δ∼ 0.65)

  • Himanshu Pant
  • S. Khalid
  • R. Bindu
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Abstract

The degree of oxygen vacancy in A-site-doped layered double perovskite oxides can lead to anion vacancy ordering, which subsequently results in distinct superstructures. We have studied oxygen deficient double perovskite oxide, NdBaCo$2O_{5+δ}$ (δ∼ 0.65), utilising X-ray absorption near edge structure (XANES) spectroscopy complemented by multiple scattering and first-principles calculations based on density functional theory (DFT+U). The present results establish a direct correlation between oxygen-vacancy distribution, magnetic inhomogeneity, and charge transport in layered cobaltates. Our investigations on the Co K, Ba, and Nd LIII edges suggest that the near-edge spectra, based on the number and shape of the spectral features, indicate the value of δ for the compound under study lies closer to 0.75. The analysis of the Ba LIII edge spectrum confirms the +2 oxidation state for Ba ions. The Co K-edge near-edge spectra suggest the possibility of oxygen vacancies arising at the basal sites in addition to the apical sites. This is counterintuitive to the common understanding that oxygen vacancies usually occur at the apical sites, i.e., in the lanthanide (Nd) layer in these compounds. Such a distribution of oxygen vacancies naturally explains the Griffith phase and the conduction mechanism of variable range hopping observed in the compound. The vacancy distribution, when at the optimum level, can also bring about easier oxygen ion mobility and a more sensitive and faster oxygen sensor. We believe that our results will help in tailoring oxygen-ion mobility and enhancing oxygen-sensing performance.

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Cite

BibTeXRIS
BibTeX
@misc{pant2026xray,
  title = {{X-ray absorption spectroscopic studies of oxygen-deficient double perovskite oxide NdBaCo$_2$O$_5+δ$ ($δ\sim 0.65$)}},
  author = {Himanshu Pant and S. Khalid and R. Bindu},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.13155},
  eprint = {2610.13155},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.13155},
}
RIS
TY  - UNPB
TI  - X-ray absorption spectroscopic studies of oxygen-deficient double perovskite oxide NdBaCo_2O_5+δ (δ∼ 0.65)
AU  - Himanshu Pant
AU  - S. Khalid
AU  - R. Bindu
PY  - 2026
DA  - 2026/10/09
PB  - arXiv
DO  - 10.48550/arxiv.2610.13155
UR  - https://arxiv.org/abs/2610.13155
AB  - The degree of oxygen vacancy in A-site-doped layered double perovskite oxides can lead to anion vacancy ordering, which subsequently results in distinct superstructures. We have studied oxygen deficient double perovskite oxide, NdBaCo$2O_{5+δ}$ (δ∼ 0.65), utilising X-ray absorption near edge structure (XANES) spectroscopy complemented by multiple scattering and first-principles calculations based on density functional theory (DFT+U). The present results establish a direct correlation between oxygen-vacancy distribution, magnetic inhomogeneity, and charge transport in layered cobaltates. Our investigations on the Co K, Ba, and Nd L_III edges suggest that the near-edge spectra, based on the number and shape of the spectral features, indicate the value of δ for the compound under study lies closer to 0.75. The analysis of the Ba L_III edge spectrum confirms the +2 oxidation state for Ba ions. The Co K-edge near-edge spectra suggest the possibility of oxygen vacancies arising at the basal sites in addition to the apical sites. This is counterintuitive to the common understanding that oxygen vacancies usually occur at the apical sites, i.e., in the lanthanide (Nd) layer in these compounds. Such a distribution of oxygen vacancies naturally explains the Griffith phase and the conduction mechanism of variable range hopping observed in the compound. The vacancy distribution, when at the optimum level, can also bring about easier oxygen ion mobility and a more sensitive and faster oxygen sensor. We believe that our results will help in tailoring oxygen-ion mobility and enhancing oxygen-sensing performance.
ER  -