Oxygen deficiency and valency reconstruction in multiferroic V-doped HfO2
Abstract
The interplay of oxygen deficiency and vanadium multiple valency in the candidate multiferroic V-doped Pca21 hafnia HfO2 is studied by first-principles calculations. Low-lying V majority gap states accept electrons from oxygen-vacancy donors, reducing their formation energy, and converting nominal V4+ centers into V3+. The resulting local magnetization and screening changes are reflected in the calculated V core-level shifts, which are consistent with the experimentally observed XPS signatures. The calculated V3+/V4+ population ratio determined by oxygen vacancies only matches experiment in reducing conditions, suggesting that additional electron reservoirs may contribute under ALD growth conditions. A similar scenario also seems to apply to the recently observed multiferroicity in Cr-doped hafnia, where oxygen deficiency is intrinsic to the growth technique.
Versions
Related
- Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO3 under oxidizing conditions
- Exciton switching and tunable exciton-phonon coupling in Oxygen doped ZnO nanorods
- Oxygen-centred planar orbitals in the electronic structure and spin-density-wave reconstruction of multilayer nickelates
- Valency-bounding correction potential for coarse-grained molecular dynamics simulations
- Spin-resolved electronic structure of ferroelectric α-GeTe and multiferroic Ge1−Mn Te
BibTeX
@misc{fiorentini2026oxygen,
title = {{Oxygen deficiency and valency reconstruction in multiferroic V-doped HfO$_2$}},
author = {Vincenzo Fiorentini},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2606.13950},
eprint = {2606.13950},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.13950},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Oxygen deficiency and valency reconstruction in multiferroic V-doped HfO_2
AU - Vincenzo Fiorentini
PY - 2026
DA - 2026/09/28
PB - arXiv
DO - 10.48550/arxiv.2606.13950
UR - https://arxiv.org/abs/2606.13950
AB - The interplay of oxygen deficiency and vanadium multiple valency in the candidate multiferroic V-doped Pca2_1 hafnia HfO_2 is studied by first-principles calculations. Low-lying V majority gap states accept electrons from oxygen-vacancy donors, reducing their formation energy, and converting nominal V^4+ centers into V^3+. The resulting local magnetization and screening changes are reflected in the calculated V core-level shifts, which are consistent with the experimentally observed XPS signatures. The calculated V^3+/V^4+ population ratio determined by oxygen vacancies only matches experiment in reducing conditions, suggesting that additional electron reservoirs may contribute under ALD growth conditions. A similar scenario also seems to apply to the recently observed multiferroicity in Cr-doped hafnia, where oxygen deficiency is intrinsic to the growth technique.
ER -