Oxygen deficiency mechanism of La3Ni2O7–δ under pressure
作者机构：School of Physics University of Electronic Science and Technology of China
出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学:物理学 力学 天文学(英文版))
年 卷 期：2025年第Mechanics & Astronomy) .卷第04期
页 面：175-183页
核心收录：
学科分类：080705[工学-制冷及低温工程] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0807[工学-动力工程及工程热物理] 0702[理学-物理学]
基 金：supported by the Key Research and Development Program of China (Grant No. 2023YFA1406301) the National Natural Science Foundation of China (Grant No. 12274061) the Sichuan Science and Technology Program (Grant No. 2024ZYD0164)
摘 要：The recent discovery of superconductivity in pressurized bilayer nickelate La3Ni2O7has triggered tremendous research ***,the experimentally observed oxygen deficiency implies that obtaining perfect stoichiometric single crystals is still *** influence of oxygen deficiency on physical properties remains ***,we construct a chemical potential phase diagram to characterize the stability of *** narrow stable region explains the difficulty of synthesizing pure ***,oxygen defect studies reveal that the interlayer apical oxygen vacancy has the highest defect concentrations and is responsible for oxygen ***,unfolding band structures show as the oxygen-deficient variant increases,Ni 3dz2 bands shift toward a lower energy position under the Fermi level atΓpoint,which is adverse to the metallization of Ni 3dz2 ***,high-pressure calculations indicate that oxygen vacancy would destroy the hybridization of interlayer Ni 3dz2 orbitals,and the larger the oxygen deficiency,the higher the pressure needed to metalize the Ni ***,the oxygen deficiency would suppress the emergence of superconductivity in La3Ni2O7–δ.Our results elucidate the mechanism of oxygen deficiency for superconductivity in La3Ni2O7–δand provide instructive guidance to the experimental research.
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