Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La3Ni2O6 under pressure: Different role of d3z2-r2 orbital compared with La3Ni2O7

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

doi:10.1103/physrevb.109.045151

Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La3 Ni2 O6 under pressure: Different role of d 3 z2 - r2 orbital compared with La3 Ni2 O7

Journal Article · Mon Jan 29 23:00:00 EST 2024 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.109.045151· OSTI ID:2301636

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

Univ. of Tennessee, Knoxville, TN (United States)
Univ. 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 superconductivity in bilayer La₃Ni₂O₇ (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La₃Ni₂O₆ (326-LNO), even under pressure. To understand the similarities and differences between 326-LNO and 327-LNO, using density functional theory and the random phase approximation (RPA), we systematically investigate 326-LNO under pressure. The large crystal-field splitting between the e_g orbitals caused by the missing apical oxygen moves the d_3z²-r² orbital farther away from the Fermi level, implying that the d_3z²-r² orbital plays a less important role in 326-LNO than in 327-LNO. This also results in a smaller bandwidth for the d_x²-y² orbital and a reduced energy gap for the bonding-antibonding splitting of the d_3z²-r² orbital in 326-LNO, as compared to 327-LNO. Moreover, the in-plane hybridization between the d_x²-y² and d_3z²-r² orbitals is found to be small in 326-LNO, while it is much stronger in 327-LNO. Furthermore, the low-spin ferromagnetic state is found to be the likely ground state in 326-LNO under high pressure. The weak interlayer coupling suggests that s_±-wave pairing is unlikely in 326-LNO. The robust in-plane ferromagnetic coupling also suggests that d-wave superconductivity, which is usually caused by antiferromagnetic fluctuations of the d_x²-y² orbital, is also unlikely in 326-LNO. These conclusions are supported by our many-body RPA calculations of the pairing behavior. Additionally, contrasting with the cuprates, for the bilayer cuprate HgBa₂CaCu₂O₆, we find a strong self-doping effect of the d_x²-y² orbital under pressure, with the charge of Cu being reduced by approximately 0.13 electrons from 0 GPa to 25 GPa. In contrast, we do not observe such a change in the electronic density in 326-LNO under pressure, establishing another important difference between the nickelates and the cuprates.

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:: 2301636

Alternate ID(s):: OSTI ID: 2474069

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 4 Vol. 109; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

Evidence for charge and spin density waves in single crystals of La3Ni2O7 and La3Ni2O6 Liu, Zengjia; Sun, Hualei; Huo, Mengwu Science China Physics, Mechanics & Astronomy, Vol. 66, Issue 1 https://doi.org/10.1007/s11433-022-1962-4	journal	November 2022
Synthesis and structural characterization of the 127 K HgBa2CaCu2O6.22 superconductor Loureiro, S. M.; Antipov, E. V.; Tholence, J. L. Physica C: Superconductivity, Vol. 217, Issue 3-4 https://doi.org/10.1016/0921-4534(93)90327-M	journal	November 1993
XCrySDen—a new program for displaying crystalline structures and electron densities Kokalj, Anton Journal of Molecular Graphics and Modelling, Vol. 17, Issue 3-4 https://doi.org/10.1016/S1093-3263(99)00028-5	journal	June 1999
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Effects of pressure and doping on Ruddlesden-Popper phases La+1Ni O3+1 Zhang, Mingxin; Pei, Cuiying; Wang, Qi Journal of Materials Science & Technology, Vol. 185 https://doi.org/10.1016/j.jmst.2023.11.011	journal	June 2024
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Signatures of superconductivity near 80 K in a nickelate under high pressure Sun, Hualei; Huo, Mengwu; Hu, Xunwu Nature, Vol. 621, Issue 7979 https://doi.org/10.1038/s41586-023-06408-7	journal	July 2023
Stability of the interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models Lin, Ling-Fang; Zhang, Yang; Alvarez, Gonzalo Communications Physics, Vol. 6, Issue 1 https://doi.org/10.1038/s42005-023-01314-w	journal	August 2023
s± pairing near a Lifshitz transition Mishra, Vivek; Scalapino, Douglas J.; Maier, Thomas A. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep32078	journal	August 2016
Effective Bi-Layer Model Hamiltonian and Density-Matrix Renormalization Group Study for the High-T _c Superconductivity in La₃Ni₂O₇ under High Pressure Shen 沈, Yang 阳; Qin 秦, Mingpu 明普; Zhang 张, Guang-Ming 广铭 Chinese Physics Letters, Vol. 40, Issue 12 https://doi.org/10.1088/0256-307X/40/12/127401	journal	November 2023
High-Temperature Superconductivity in La₃Ni₂O₇ Jiang 蒋, Kun 坤; Wang 汪, Ziqiang 自强; Zhang 张, Fu-Chun 富春 Chinese Physics Letters, Vol. 41, Issue 1 https://doi.org/10.1088/0256-307X/41/1/017402	journal	January 2024
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Near-degeneracy of several pairing channels in multiorbital models for the Fe pnictides Graser, S.; Maier, T. A.; Hirschfeld, P. J. New Journal of Physics, Vol. 11, Issue 2 https://doi.org/10.1088/1367-2630/11/2/025016	journal	February 2009
Perturbation expansion of variational principles at arbitrary order Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1086	journal	August 1995
Adiabatic density-functional perturbation theory Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1096	journal	August 1995
Robust d x 2 − y 2 -wave superconductivity of infinite-layer nickelates Wu, Xianxin; Di Sante, Domenico; Schwemmer, Tilman Physical Review B, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevB.101.060504	journal	February 2020
Effects of momentum-dependent quasiparticle renormalization on the gap structure of iron-based superconductors Bhattacharyya, Shinibali; Hirschfeld, P. J.; Maier, Thomas A. Physical Review B, Vol. 101, Issue 17 https://doi.org/10.1103/PhysRevB.101.174509	journal	May 2020
Similarities and differences between nickelate and cuprate films grown on a SrTiO 3 substrate Zhang, Yang; Lin, Ling-Fang; Hu, Wenjun Physical Review B, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevB.102.195117	journal	November 2020
Enhancing Tc in a composite superconductor/metal bilayer system: A dynamical cluster approximation study Dee, Philip M.; Johnston, Steven; Maier, Thomas A. Physical Review B, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevB.105.214502	journal	June 2022
Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2O7 under pressure Shilenko, D. A.; Leonov, I. V. Physical Review B, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevB.108.125105	journal	September 2023
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 Physical Review B, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevB.108.165141	journal	October 2023
Impurity and vortex states in the bilayer high-temperature superconductor La3Ni2O7 Huang, Junkang; Wang, Z. D.; Zhou, Tao Physical Review B, Vol. 108, Issue 17 https://doi.org/10.1103/PhysRevB.108.174501	journal	November 2023
Type-II t−J model and shared superexchange coupling from Hund's rule in superconducting La3Ni2O7 Oh, Hanbit; Zhang, Ya-Hui Physical Review B, Vol. 108, Issue 17 https://doi.org/10.1103/PhysRevB.108.174511	journal	November 2023
Electron correlations and superconductivity in La3Ni2O7 under pressure tuning Liao, Zhiguang; Chen, Lei; Duan, Guijing Physical Review B, Vol. 108, Issue 21 https://doi.org/10.1103/PhysRevB.108.214522	journal	December 2023
High- Tc superconductivity by mobilizing local spin singlets and possible route to higher Tc in pressurized La3Ni2O7 Qin, Qiong; Yang, Yi-feng Physical Review B, Vol. 108, Issue 14 https://doi.org/10.1103/PhysRevB.108.L140504	journal	October 2023
Possible s± -wave superconductivity in La3Ni2O7 Yang, Qing-Geng; Wang, Da; Wang, Qiang-Hua Physical Review B, Vol. 108, Issue 14 https://doi.org/10.1103/PhysRevB.108.L140505	journal	October 2023
Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La3Ni2O7 under pressure Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana Physical Review B, Vol. 108, Issue 18 https://doi.org/10.1103/PhysRevB.108.L180510	journal	November 2023
Interlayer valence bonds and two-component theory for high- Tc superconductivity of La3Ni2O7 under pressure Yang, Yi-feng; Zhang, Guang-Ming; Zhang, Fu-Chun Physical Review B, Vol. 108, Issue 20 https://doi.org/10.1103/PhysRevB.108.L201108	journal	November 2023
Electronic correlations and superconducting instability in La3Ni2O7 under high pressure Lechermann, Frank; Gondolf, Jannik; Bötzel, Steffen Physical Review B, Vol. 108, Issue 20 https://doi.org/10.1103/PhysRevB.108.L201121	journal	November 2023
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Pairing symmetry in a two-orbital Hubbard model on a square lattice Kubo, Katsunori Physical Review B, Vol. 75, Issue 22 https://doi.org/10.1103/PhysRevB.75.224509	journal	June 2007
Metal-insulator transition in layered nickelates La 3 Ni 2 O 7 − δ ( δ = 0.0, 0.5, 1) Pardo, Victor; Pickett, Warren E. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245128	journal	June 2011
Phonon-phonon interactions in transition metals Chaput, Laurent; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094302	journal	September 2011
Electronic and magnetic structures of bilayer La 3 Ni 2 O 6 and trilayer La 4 Ni 3 O 8 nickelates from first principles Sarkar, Soumyajit; Dasgupta, I.; Greenblatt, Martha Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180411	journal	November 2011
Pair structure and the pairing interaction in a bilayer Hubbard model for unconventional superconductivity Maier, T. A.; Scalapino, D. J. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180513	journal	November 2011
NMR evidence for spin fluctuations in the bilayer nickelate La 3 Ni 2 O 6 apRoberts-Warren, N.; Crocker, J.; Dioguardi, A. P. Physical Review B, Vol. 88, Issue 7 https://doi.org/10.1103/PhysRevB.88.075124	journal	August 2013
Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe 2 S 3 : Combined ab initio and density matrix renormalization group study Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075119	journal	August 2016
Charge ordering in Ni 1 + / Ni 2 + nickelates: La 4 Ni 3 O 8 and La 3 Ni 2 O 6 Botana, Antia S.; Pardo, Victor; Pickett, Warren E. Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.081105	journal	August 2016
Role of vertex corrections in the matrix formulation of the random phase approximation for the multiorbital Hubbard model Altmeyer, Michaela; Guterding, Daniel; Hirschfeld, P. J. Physical Review B, Vol. 94, Issue 21 https://doi.org/10.1103/PhysRevB.94.214515	journal	December 2016
Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders A Fe 2 X 3 ( A = Ba , K ; X = S , Se ) Zhang, Yang; Lin, Lingfang; Zhang, Jun-Jie Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115154	journal	March 2017
Pairing tendencies in a two-orbital Hubbard model in one dimension Patel, N. D.; Nocera, A.; Alvarez, G. Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRevB.96.024520	journal	July 2017
Sequential structural and antiferromagnetic transitions in BaFe 2 Se 3 under pressure Zhang, Yang; Lin, Ling-Fang; Zhang, Jun-Jie Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevB.97.045119	journal	January 2018
Effective pairing interaction in a system with an incipient band Maier, T. A.; Mishra, V.; Balduzzi, G. Physical Review B, Vol. 99, Issue 14 https://doi.org/10.1103/PhysRevB.99.140504	journal	April 2019
Electronic Properties, Band Structure, and Fermi Surface Instabilities of Ni 1 + / Ni 2 + Nickelate La 3 Ni 2 O 6 , Isoelectronic with Superconducting Cuprates Poltavets, Viktor V.; Greenblatt, Martha; Fecher, Gerhard H. Physical Review Letters, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevLett.102.046405	journal	January 2009
Model Construction and a Possibility of Cupratelike Pairing in a New d 9 Nickelate Superconductor ( Nd , Sr ) NiO 2 Sakakibara, Hirofumi; Usui, Hidetomo; Suzuki, Katsuhiro Physical Review Letters, Vol. 125, Issue 7 https://doi.org/10.1103/PhysRevLett.125.077003	journal	August 2020
Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce 2 O 2 FeSe 2 Lin, Ling-Fang; Zhang, Yang; Alvarez, Gonzalo Physical Review Letters, Vol. 127, Issue 7 https://doi.org/10.1103/PhysRevLett.127.077204	journal	August 2021
Bilayer Two-Orbital Model of La3Ni2O7 under Pressure Luo, Zhihui; Hu, Xunwu; Wang, Meng Physical Review Letters, Vol. 131, Issue 12 https://doi.org/10.1103/PhysRevLett.131.126001	journal	September 2023
Correlated Electronic Structure of La3Ni2O7 under Pressure Christiansson, Viktor; Petocchi, Francesco; Werner, Philipp Physical Review Letters, Vol. 131, Issue 20 https://doi.org/10.1103/PhysRevLett.131.206501	journal	November 2023
s± -Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La3Ni2O7 under Pressure Liu, Yu-Bo; Mei, Jia-Wei; Ye, Fei Physical Review Letters, Vol. 131, Issue 23 https://doi.org/10.1103/PhysRevLett.131.236002	journal	December 2023
Bilayer t−J−J⊥ Model and Magnetically Mediated Pairing in the Pressurized Nickelate La3Ni2O7 Qu, Xing-Zhou; Qu, Dai-Wei; Chen, Jialin Physical Review Letters, Vol. 132, Issue 3 https://doi.org/10.1103/PhysRevLett.132.036502	journal	January 2024
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Pairing in the two-dimensional Hubbard model from weak to strong coupling Rømer, Astrid T.; Maier, Thomas A.; Kreisel, Andreas Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevResearch.2.013108	journal	January 2020
Ferromagnetic spin correlations in the two-dimensional Hubbard model Werner, Philipp; Chen, Xi; Gull, Emanuel Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023037	journal	April 2020
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Emergence of high-temperature superconducting phase in the pressurized La3Ni2O7 crystals Hou, J.; Yang, P. T.; Liu, Z. Y. arXiv https://doi.org/10.48550/arXiv.2307.09865	text	January 2023

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Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La3 Ni2 O6 under pressure: Different role of d 3 z2 - r2 orbital compared with La3 Ni2 O7

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