arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2302.03381cond-mat.str-elcond-mat.mtrl-scicond-mat.supr-con
收藏

Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates

Andrzej Ptok, Surajit Basak, Przemysław Piekarz, Andrzej M. Oleś

英文摘要:

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on the electronic structure and the pairing mechanism of infinite-layer nickelates. Here we discuss the role of the electron correlations on the $f$ electron states and their influence on the electronic structure. We show that the lattice parameters are in good agreement with the experimental values, independent of the chosen parameters within the DFT+$U$ approach. Increasing Coulomb interaction $U$ tends to shift the $f$ states away from the Fermi level. Surprisingly, independently of the position of $f$ states with respect to the Fermi energy, these states play an important role in the electronic band structure, which can be reflected in the modification of the NdNiO$_{2}$ effective models.

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。

↑