La3Ni2O7高温超导的声子机制的不可能性

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Jing-Yang You, Zien Zhu, Mauro Del Ben, Wei Chen, Zhenglu Li
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引用次数: 0

摘要

镍酸盐La3Ni2O7在压力下~ 80k超导性的发现引起了人们的强烈兴趣。在这里,我们提出了La3Ni2O7中电子-声子(e-ph)耦合的综合第一性原理研究及其对所观察到的超导性的影响。我们的结果表明,尽管存在有趣的多电子相关效应,但e-ph耦合太弱(耦合常数λ > 0.5),无法解释高Tc。虽然库仑相互作用(通过GW自能和Hubbard U)增强了e-ph耦合强度,但电子掺杂(氧空位)没有引起大的变化。此外,不同的结构相在费米能级附近表现出不同的特征,但不改变结论。La3Ni2O7的e-ph耦合结构与无限层镍酸盐具有本质上的不同。这些发现表明,声子介导的机制不太可能是La3Ni2O7中观察到的超导性的原因,而是指向一种非常规的性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7

Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7

The discovery of ~80 K superconductivity in nickelate La3Ni2O7 under pressure has ignited intense interest. Here, we present a comprehensive first-principles study of the electron-phonon (e-ph) coupling in La3Ni2O7 and its implications on the observed superconductivity. Our results conclude that the e-ph coupling is too weak (with a coupling constant λ 0.5) to account for the high Tc, albeit interesting many-electron correlation effects exist. While Coulomb interactions (via GW self-energy and Hubbard U) enhance the e-ph coupling strength, electron doping (oxygen vacancies) introduces no major changes. Additionally, different structural phases display varying characteristics near the Fermi level, but do not alter the conclusion. The e-ph coupling landscape of La3Ni2O7 is intrinsically different from that of infinite-layer nickelates. These findings suggest that a phonon-mediated mechanism is unlikely to be responsible for the observed superconductivity in La3Ni2O7, pointing instead to an unconventional nature.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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