双层镍酸Nd3Ni2O7的价电子、电荷转移和轨道相关

IF 3.7 2区物理与天体物理 Q1 Physics and Astronomy

Physical Review B Pub Date : 2025-04-02 DOI:10.1103/physrevb.111.165101

Daisuke Takegami, Takaki Okauchi, Edgar Abarca Morales, Koto Fujinuma, Mizuki Furo, Masato Yoshimura, Ku-Ding Tsuei, Grace A. Pan, Dan Ferenc Segedin, Qi Song, Hanjong Paik, Charles M. Brooks, Julia A. Mundy, Takashi Mizokawa, Liu Hao Tjeng, Berit H. Goodge, Atsushi Hariki

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引用次数: 0

摘要

结合密度泛函理论+动态平均场理论，利用Ni 2p核能级硬x射线光发射光谱技术研究了Nd3Ni2O7的体电子结构。我们的研究结果显示，Ni的3d占位与Ni2.5+的形式价有很大的偏差，突出了氧配体电荷转移的重要性。我们发现优势的d8构型伴随着d7和d9态几乎相等的贡献，在ni基氧化物中表现出不同寻常的价态。最后，我们讨论了Ni dx2−y2和dz2轨道依赖的杂化、相关和局部自旋动力学。2025年由美国物理学会出版

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Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7

We examine the bulk electronic structure of Nd3Ni2O7 using Ni 2p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation of the Ni 3d occupation from the formal Ni2.5+ valency, highlighting the importance of the charge transfer from oxygen ligands. We find that the dominant d8 configuration is accompanied by nearly equal contributions from d7 and d9 states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss the Ni dx2−y2 and dz2 orbital-dependent hybridization, correlation and local spin dynamics.

Published by the American Physical Society

2025

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来源期刊

Physical Review B 物理-物理：凝聚态物理

CiteScore

6.70

自引率

32.40%

发文量

审稿时长

3.0 months

期刊介绍： Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide. PRB covers the full range of condensed matter, materials physics, and related subfields, including: -Structure and phase transitions -Ferroelectrics and multiferroics -Disordered systems and alloys -Magnetism -Superconductivity -Electronic structure, photonics, and metamaterials -Semiconductors and mesoscopic systems -Surfaces, nanoscience, and two-dimensional materials -Topological states of matter