Electronic structure and two-orbital model of the quadlayer La5Ni4O13
Abstract
The discovery of pressure-induced superconductivity in Ruddlesden--Popper (RP) nickelates has stimulated extensive interest in high-Tc superconductors. Here, we systematically study the electronic properties of the quadlayer RP nickelate La5Ni4O13 under ambient pressure, 5% isotropic compressive strain, and 4% c-axis uniaxial strain using density functional theory (DFT) and random phase approximation (RPA) calculations. DFT calculations show that isotropic strain broadens the Ni-eg bands and induces charge transfer from O-p to Ni-d orbitals, whereas c-axis uniaxial strain selectively shifts the dz2-derived bonding1 band upward while leaving the dx2−y2 dispersion nearly unchanged. From Wannier downfolding, we construct a quadlayer two-orbital model that reproduces the low-energy Ni-eg bands. Our model reveals that under ambient pressure and 5% isotropic strain, the Fermi surface consists of two electron pockets (α and δ) and three hole pockets (β, β′, and β′ ′), while under uniaxial strain, a γ hole pocket with dz2 orbital character emerges. RPA calculations reveal that the leading spin response shifts from q≈(2π/3,2π/3) at ambient pressure to q≈(π,π) under both strain conditions and is enhanced under c-axis compression. These results suggest that c-axis compression may provide a favorable route to superconductivity in the quadlayer nickelate analogous to that in bilayer and trilayer nickelates.
Related
- Orbital-selective electronic modes induced by doping and originating from distinct spin excitations: an essential feature of orbital-selective Mott transition
- Electronic driving of torsional modes in carbon nanotubes via orbital-phonon coupling
- Electronic Orbital Angular Momentum Driven by Finite-Momentum Phonons: Beyond Chiral and Axial Phonons
- Nuclear-Electronic Orbital Theory: Exploring Nuclear Quantum Effects in Chemistry, Biology, and Materials.
- Beyond DFT electronic band structures via dual-space orbital learning
BibTeX
@misc{sun2026electronic,
title = {{Electronic structure and two-orbital model of the quadlayer La$_5$Ni$_4$O$_13$}},
author = {Jian-Xiang Sun and Haokan Xiao and Cui-Qun Chen and Dao-Xin Yao},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.00489},
eprint = {2610.00489},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.00489},
note = {CC0},
}
RIS
TY - UNPB
TI - Electronic structure and two-orbital model of the quadlayer La_5Ni_4O_13
AU - Jian-Xiang Sun
AU - Haokan Xiao
AU - Cui-Qun Chen
AU - Dao-Xin Yao
PY - 2026
DA - 2026/10/01
PB - arXiv
DO - 10.48550/arxiv.2610.00489
UR - https://arxiv.org/abs/2610.00489
AB - The discovery of pressure-induced superconductivity in Ruddlesden--Popper (RP) nickelates has stimulated extensive interest in high-T_c superconductors. Here, we systematically study the electronic properties of the quadlayer RP nickelate La_5Ni_4O_13 under ambient pressure, 5% isotropic compressive strain, and 4% c-axis uniaxial strain using density functional theory (DFT) and random phase approximation (RPA) calculations. DFT calculations show that isotropic strain broadens the Ni-e_g bands and induces charge transfer from O-p to Ni-d orbitals, whereas c-axis uniaxial strain selectively shifts the d_z^2-derived bonding1 band upward while leaving the d_x^2−y^2 dispersion nearly unchanged. From Wannier downfolding, we construct a quadlayer two-orbital model that reproduces the low-energy Ni-e_g bands. Our model reveals that under ambient pressure and 5% isotropic strain, the Fermi surface consists of two electron pockets (α and δ) and three hole pockets (β, β^′, and β^′ ′), while under uniaxial strain, a γ hole pocket with d_z^2 orbital character emerges. RPA calculations reveal that the leading spin response shifts from q≈(2π/3,2π/3) at ambient pressure to q≈(π,π) under both strain conditions and is enhanced under c-axis compression. These results suggest that c-axis compression may provide a favorable route to superconductivity in the quadlayer nickelate analogous to that in bilayer and trilayer nickelates.
ER -