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Condensed Matter > Superconductivity
Title: Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
(Submitted on 11 Mar 2024 (v1), last revised 26 Mar 2024 (this version, v2))
Abstract: Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R= rare-earth), and the subsequent enhancement of their T$_c$ with pressure, we investigate the evolution of the electronic structure and magnetic properties of this family of materials via first-principles calculations employing hydrostatic and chemical pressure as tuning knobs. Overall, our analysis shows that pressure tends to increase the R-$5d$ self-doping effect, as well as the Ni-$d _{x^{2}-y^{2}}$ bandwidth, the $e_g$ energy splitting, the charge transfer energy, and the superexchange ($J$). Using the energy scale of $J$ as a predictor of superconducting tendencies, we anticipate that pressure can indeed be a feasible means to further increase the T$_c$ in this family of materials.
Submission history
From: Shekhar Sharma [view email][v1] Mon, 11 Mar 2024 21:36:46 GMT (26180kb,D)
[v2] Tue, 26 Mar 2024 08:42:35 GMT (26117kb,D)
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