First-Principles Investigation of Trilayer Structure La4Ni3O10

Fengguang Zhu

doi:10.47297/taposatWSP2633-456912.20260705

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First-Principles Investigation of Trilayer Structure La<sub>4</sub>Ni<sub>3</sub>O<sub>10</sub>

7卷第5期

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First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀
First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀
School of Science, China Jiliang University, Hangzhou, Zhejiang, 310018, China
2026年7卷第5期页码：61-65
网络首发：2026-07-15，

纸质出版：2026-05-30
DOI：10.47297/taposatWSP2633-456912.20260705
Accepted：

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Fengguang Zhu. (2026). First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀. 科技理论与实践（英文版）, 7(5), 61-65. DOI: 10.47297/taposatWSP2633-456912.20260705.

Zhu Fengguang.First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀[J].Theory and Practice of Science and Technology,2026,07(05):61-65. DOI: 10.47297/taposatWSP2633-456912.20260705.
Fengguang Zhu. (2026). First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀. 科技理论与实践（英文版）, 7(5), 61-65. DOI: 10.47297/taposatWSP2633-456912.20260705. DOI：

Zhu Fengguang.First-Principles Investigation of Trilayer Structure La₄Ni₃O₁₀[J].Theory and Practice of Science and Technology,2026,07(05):61-65. DOI: 10.47297/taposatWSP2633-456912.20260705. DOI：

摘要

Abstract

Trilayer nickelates La

(n=3) provide a critical platform for understanding dimensionality-tuned superconductivity within the Ruddlesden-Popper series

bridging the gap between infinite-layer and bilayer systems. Here

density functional theory (DFT) calculations are performed to elucidate the electronic structure and surface energetics of La

. The calculated band structure and density of states (DOS) reveal a metallic ground state with significant spin polarization

where low-energy states are dominated by Ni-3d orbitals exhibiting strong hybridization with O-2p states. Real-space charge-density analysis confirms mixed covalent-ionic Ni–O bonding and

crucially

evidences finite interlayer coupling via apical oxygen pathways. The work function for the (001) surface is determined to be 6.216 eV

exhibiting a non-monotonic dependence on layer number that contrasts sharply with the bilayer counterpart. These results establish a theoretical baseline for the trilayer system

highlighting interlayer coupling as a key variable for pressure-induced superconductivity and motivating further studies across the nickelate family.

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references

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