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PreprintCC BY 4.0arXiv

Orbital character and photoemission signatures of the A-pocket in infinite-layer nickelates

  • Leonard M. Verhoff
  • Michael Seidl
  • Liang Si
  • Karsten Held
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Abstract

The orbital character of the so-called A-pocket in infinite-layer nickelates remains under debate. We investigate bulk NdNiO2 using density-functional theory combined with dynamical mean-field theory and identify the A-pocket as a strongly hybridized state with substantial interstitial-s, Nd-dxy and Ni-d_xz/yz contributions. Our angle-resolved photoemission spectroscopy simulations reproduce the main polarization-dependent features measured experimentally. Removing the interstitial-s matrix element leads to a clear disagreement with the measured Fermi surface maps, even though the interstitial-s contribution is not dominant. Suppressing instead the Nd-dxy or Ni-dxz/yz matrix elements leaves the maps almost unchanged, because these are small at the zone corner. More generally, our results demonstrate that assigning the microscopic origin of spectral features in infinite-layer nickelates requires treating orbital hybridizations and photoemission matrix elements together.

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Cite

BibTeXRIS
BibTeX
@misc{verhoff2026orbital,
  title = {{Orbital character and photoemission signatures of the A-pocket in infinite-layer nickelates}},
  author = {Leonard M. Verhoff and Michael Seidl and Liang Si and Karsten Held},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.21665},
  eprint = {2609.21665},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.21665},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Orbital character and photoemission signatures of the A-pocket in infinite-layer nickelates
AU  - Leonard M. Verhoff
AU  - Michael Seidl
AU  - Liang Si
AU  - Karsten Held
PY  - 2026
DA  - 2026/09/18
PB  - arXiv
DO  - 10.48550/arxiv.2609.21665
UR  - https://arxiv.org/abs/2609.21665
AB  - The orbital character of the so-called A-pocket in infinite-layer nickelates remains under debate. We investigate bulk NdNiO_2 using density-functional theory combined with dynamical mean-field theory and identify the A-pocket as a strongly hybridized state with substantial interstitial-s, Nd-d_xy and Ni-d_xz/yz contributions. Our angle-resolved photoemission spectroscopy simulations reproduce the main polarization-dependent features measured experimentally. Removing the interstitial-s matrix element leads to a clear disagreement with the measured Fermi surface maps, even though the interstitial-s contribution is not dominant. Suppressing instead the Nd-d_xy or Ni-_dxz/yz matrix elements leaves the maps almost unchanged, because these are small at the zone corner. More generally, our results demonstrate that assigning the microscopic origin of spectral features in infinite-layer nickelates requires treating orbital hybridizations and photoemission matrix elements together.
ER  -