Jing-Yang You, Zien Zhu, Mauro Del Ben, Wei Chen, Zhenglu Li
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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.
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.