Trends in electronic structures and s± -wave pairing for the rare-earth series in bilayer nickelate superconductor R3Ni2O7

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Maier, Thomas A.; Dagotto, Elbio

doi:10.1103/physrevb.108.165141

Trends in electronic structures and s± -wave pairing for the rare-earth series in bilayer nickelate superconductor R3 Ni2 O7

Journal Article · Mon Oct 23 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.108.165141· OSTI ID:2205427

^[1]; ^[1]; ^[2]; ^[3]; Dagotto, Elbio ^[2]

University of Tennessee, Knoxville, TN (United States)
University of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

The recent discovery of pressure-induced superconductivity in the bilayer La₃ Ni₂ O₇ (LNO) has opened a new platform for the study of unconventional superconductors. In this publication, we investigate theoretically the whole family of bilayer 327-type nickelates R₃ Ni₂ O₇ (R = rare-earth elements) under pressure. From La to Lu, the lattice constants and volume decrease, leading to enhanced in-plane and out-of-plane hoppings, resulting in an effectively reduced electronic correlation U / W. Furthermore, the Ni's t_2g states shift away from the e_g states, while the crystal-field splitting between d_3z²-r² and d_x²-y² is almost unchanged. In addition, six candidates were found to become stable in the Fmmm phase, with increasing values of critical pressure as the atomic number increases. Similar to the case of LNO, the s_± -wave pairing tendency dominates in all candidates, due to the nesting between the M = (π , π) and the X = (π , 0) and Y = (0 , π) points in the Brillouin zone. Then, T_c is expected to decrease as the radius of rare-earth (RE) ions decreases. In conclusion, our results suggest that LNO is already the “optimal” candidate, with Ce a close competitor, among the whole of the RE bilayer nickelates, and to increase T_c we suggest growing on special substrates with larger in-plane lattice spacings.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2205427

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 16 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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