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arXiv 2408.12985cond-mat.supr-concond-mat.mtrl-scicond-mat.str-el
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逼近无限层镍酸盐的可能图景:动力学平均场理论与角分辨光电子能谱的比较

Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy

Liang Si, Eric Jacob, Wenfeng Wu, Andreas Hausoel, Juraj Krsnik, Paul Worm, Simone Di Cataldo, Oleg Janson, Karsten Held

AI总结:

本文通过将DFT+DMFT计算谱与ARPES实验对比,验证了无限层镍酸盐中仅Ni-3$d_{x^2-y^2}$单带在低能下起主导作用的图景,并解释了“瀑布”特征及$A$口袋附近谱重的轨道来源。

摘要:

关于无限层镍酸盐超导体的相互矛盾的理论图景一直存在激烈争论,特别是:在低能下除了电子口袋之外,是否只有一个Ni-3$d_{x^2-y^2}$能带是相关的,还是必须考虑包括Ni-3$d_{z^2}$在内的多轨道物理。第一种图景来自密度泛函理论结合动力学平均场理论(DFT+DMFT)计算。将先前的DFT+DMFT谱与最近的角分辨光电子能谱(ARPES)实验进行比较,我们发现在费米面和强重整化准粒子能带两方面都取得了极好的一致,支持第一种图景。我们的关键发现进一步表明,ARPES中观测到的“瀑布”可能源于准粒子到Hubbard能带的过渡,而靠近$A$口袋的额外谱重很可能来自Ni-3$d_{xy}$轨道。

英文摘要:

Conflicting theoretical scenarios for infinite-layer nickelate superconductors have been hotly debated, particularly regarding whether {only} a single Ni-3$d_{x^2-y^2}$ band is relevant at low energies besides electron pockets or whether multi-orbital physics including Ni-3$d_{z^2}$ is instead essential. The first scenario has emerged from density-functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. Comparing the previous DFT+DMFT spectra to recent angular-resolved photoemission spectroscopy (ARPES) experiments, we find excellent agreement for both the Fermi surface and the strongly renormalized quasi-particle bands, supporting the first scenario. Our key findings further suggest that the "waterfalls" observed in ARPES might emerge from the quasi-particle--to--Hubbard-band crossover, and that additional spectral weight close to the $A$-pocket {likely} originates from the Ni-3$d_{xy}$ orbital.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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