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PreprintarXiv licencearXiv

Effect of niobium doping on the local structure and oxidation state of Co atoms in SrTiO3

  • A. I. Lebedev
  • I. A. Sluchinskaya
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Abstract

XAFS spectroscopy combined with first-principles calculations are used to study SrTiO3 samples simultaneously doped with cobalt and niobium. It is shown that additional doping of the samples with Nb donors results in a decrease in the oxidation state of cobalt atoms to +2, which is accompanied by an increase in the Co--O distance to the nearest oxygen atoms, in agreement with first-principles calculations. The impurity Co atoms are shown to occupy Ti sites and are on-center. The suppression of the oxygen-vacancy formation upon doping SrTiO3(Co) with niobium was revealed. First-principles calculations indicate that the Coulomb interaction of ions with local electric fields generated by non-isoelectronic Nb impurities plays a decisive role in the local distortions of atomic positions observed around the cobalt atom in the unit cell. The possibility of controlling the magnetic moment of Co atoms by intentional change in the lattice parameter is demonstrated.

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Cite

BibTeXRIS
BibTeX
@misc{lebedev2026effect,
  title = {{Effect of niobium doping on the local structure and oxidation state of Co atoms in SrTiO$_3$}},
  author = {A. I. Lebedev and I. A. Sluchinskaya},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.33680},
  eprint = {2610.33680},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.33680},
}
RIS
TY  - UNPB
TI  - Effect of niobium doping on the local structure and oxidation state of Co atoms in SrTiO_3
AU  - A. I. Lebedev
AU  - I. A. Sluchinskaya
PY  - 2026
DA  - 2026/10/24
PB  - arXiv
DO  - 10.48550/arxiv.2610.33680
UR  - https://arxiv.org/abs/2610.33680
AB  - XAFS spectroscopy combined with first-principles calculations are used to study SrTiO_3 samples simultaneously doped with cobalt and niobium. It is shown that additional doping of the samples with Nb donors results in a decrease in the oxidation state of cobalt atoms to +2, which is accompanied by an increase in the Co--O distance to the nearest oxygen atoms, in agreement with first-principles calculations. The impurity Co atoms are shown to occupy Ti sites and are on-center. The suppression of the oxygen-vacancy formation upon doping SrTiO_3(Co) with niobium was revealed. First-principles calculations indicate that the Coulomb interaction of ions with local electric fields generated by non-isoelectronic Nb impurities plays a decisive role in the local distortions of atomic positions observed around the cobalt atom in the unit cell. The possibility of controlling the magnetic moment of Co atoms by intentional change in the lattice parameter is demonstrated.
ER  -