$\textit{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates

Motoharu Kitatani; Yusuke Nomura; Motoaki Hirayama; Ryotaro Arita

doi:10.1063/5.0097618

paper

$Ab initio$ Materials Design of Superconductivity in $d^{9}$ Nickelates

arXiv:2205.00239 · doi:10.1063/5.0097618

Abstract

Motivated by the recent theoretical materials design of superconducting $d^{9}$ nickelates for which the charge transfer from the NiO $_{2}$ to the block layer is completely suppressed [M. Hirayama $et al.$ , Phys. Rev. B $101$ , 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa $_{2}$ NiO $_{3}$ and $A_{2}$ NiO $_{2}$ Br $_{2}$ where $A$ is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors and we can control them by changing block layers.

7 pages, 6 figures

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Achieving superconductivity in infinite-layer nickelate thin films by aluminum sputtering deposition

Ab initio Materials Design of Superconductivity in d9 Nickelates

Abstract

References in corpus (28)

Cited by in corpus (1)

$Ab initio$ Materials Design of Superconductivity in $d^{9}$ Nickelates