Structural phase transition, s±-wave pairing, and magnetic stripe order in bilayered superconductor La3Ni2O7 under pressure

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

doi:10.1038/s41467-024-46622-z

Title: Structural phase transition, s_±-wave pairing, and magnetic stripe order in bilayered superconductor La₃Ni₂O₇ under pressure

Journal Article · Tue Mar 19 00:00:00 EDT 2024 · Nature Communications

DOI:https://doi.org/10.1038/s41467-024-46622-z· OSTI ID:2329602

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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)

Motivated by the recently discovered high-T_c superconductor La₃Ni₂O₇, we comprehensively study this system using density functional theory and random phase approximation calculations. At low pressures, the Amam phase is stable, containing the Y^2- mode distortion from the Fmmm phase, while the Fmmm phase is unstable. Because of small differences in enthalpy and a considerable Y^2- mode amplitude, the two phases may coexist in the range between 10.6 and 14 GPa, beyond which the Fmmm phase dominates. In addition, the magnetic stripe-type spin order with wavevector (π, 0) was stable at the intermediate region. Pairing is induced in the s_±-wave channel due to partial nesting between the M = (π, π) centered pockets and portions of the Fermi surface centered at the X = (π, 0) and Y = (0, π) points. This resembles results for iron-based superconductors but has a fundamental difference with iron pnictides and selenides. Moreover, our present efforts also suggest La₃Ni₂O₇ is qualitatively different from infinite-layer nickelates and cuprate superconductors.

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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:: 2329602

Journal Information:: Nature Communications, Vol. 15, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (68)

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
Superconductivity in a quintuple-layer square-planar nickelate Pan, Grace A.; Ferenc Segedin, Dan; LaBollita, Harrison Nature Materials, Vol. 21, Issue 2 https://doi.org/10.1038/s41563-021-01142-9	journal	November 2021
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
A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates Gu, Yuhao; Zhu, Sichen; Wang, Xiaoxuan Communications Physics, Vol. 3, Issue 1 https://doi.org/10.1038/s42005-020-0347-x	journal	May 2020
Growth and characterization of ${HgBa}_{2} {CaCu}_{2} O_{6 + δ}$ and ${HgBa}_{2} {Ca}_{2} {Cu}_{3} O_{8 + δ}$ crystals Wang, Lichen; Luo, Xiangpeng; Li, Jiarui Physical Review Materials, Vol. 2, Issue 12 https://doi.org/10.1103/PhysRevMaterials.2.123401	journal	December 2018
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
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
Nematic State of Pnictides Stabilized by Interplay between Spin, Orbital, and Lattice Degrees of Freedom Liang, Shuhua; Moreo, Adriana; Dagotto, Elbio Physical Review Letters, Vol. 111, Issue 4 https://doi.org/10.1103/PhysRevLett.111.047004	journal	July 2013
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
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
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
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
Interpretation of Scanning Tunneling Quasiparticle Interference and Impurity States in Cuprates Kreisel, A.; Choubey, Peayush; Berlijn, T. Physical Review Letters, Vol. 114, Issue 21 https://doi.org/10.1103/PhysRevLett.114.217002	journal	May 2015
Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{La_3Ni_2O_7}$ under Pressure Wú, Wéi; Luo, Zhihui; Yao, Dao-Xin arXiv https://doi.org/10.48550/arXiv.2307.05662	text	January 2023
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
Effective model and pairing tendency in bilayer Ni-based superconductor La$_3$Ni$_2$O$_7$ Gu, Yuhao; Le, Congcong; Yang, Zhesen arXiv https://doi.org/10.48550/arXiv.2306.07275	preprint	January 2023
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
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
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
Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals LaBollita, Harrison; Pardo, Victor; Norman, Michael R. arXiv https://doi.org/10.48550/arXiv.2309.17279	preprint	January 2023
AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server Orobengoa, Danel; Capillas, Cesar; Aroyo, Mois I. Journal of Applied Crystallography, Vol. 42, Issue 5 https://doi.org/10.1107/S0021889809028064	journal	September 2009
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
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
Electronic correlations and spectral weight redistribution in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ Liu, Zhe; Huo, Mengwu; Li, Jie arXiv https://doi.org/10.48550/arXiv.2307.02950	preprint	January 2023
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
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
Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor ${NdNiO}_{2}$ Nomura, Yusuke; Hirayama, Motoaki; Tadano, Terumasa Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/PhysRevB.100.205138	journal	November 2019
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
Mode crystallography of distorted structures Perez-Mato, J. M.; Orobengoa, D.; Aroyo, M. I. Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue 5 https://doi.org/10.1107/S0108767310016247	journal	July 2010
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
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
High-temperature superconductivity with zero-resistance and strange metal behavior in La$_{3}$Ni$_{2}$O$_{7}$ Zhang, Yanan; Su, Dajun; Huang, Yanen arXiv https://doi.org/10.48550/arXiv.2307.14819	preprint	January 2023
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
Flat bands promoted by Hund's rule coupling in the candidate double-layer high-temperature superconductor La3Ni2O7 under high pressure Cao, Yingying; Yang, Yi-feng Physical Review B, Vol. 109, Issue 8 https://doi.org/10.1103/PhysRevB.109.L081105	journal	February 2024
Superconductivity in infinite-layer nickelates Nomura, Yusuke; Arita, Ryotaro Reports on Progress in Physics, Vol. 85, Issue 5 https://doi.org/10.1088/1361-6633/ac5a60	journal	March 2022
Phase Diagram and Superconducting Dome of Infinite-Layer ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$ Thin Films Zeng, Shengwei; Tang, Chi Sin; Yin, Xinmao Physical Review Letters, Vol. 125, Issue 14 https://doi.org/10.1103/PhysRevLett.125.147003	journal	October 2020
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
Neutron Diffraction Study of La3Ni2O7: Structural Relationships Among n=1, 2, and 3 Phases Lan+1NinO3n+1 Ling, Christopher D.; Argyriou, Dimitri N.; Wu, Guoqing Journal of Solid State Chemistry, Vol. 152, Issue 2 https://doi.org/10.1006/jssc.2000.8721	journal	July 2000
Critical Nature of the Ni Spin State in Doped ${NdNiO}_{2}$ Jiang, Mi; Berciu, Mona; Sawatzky, George A. Physical Review Letters, Vol. 124, Issue 20 https://doi.org/10.1103/PhysRevLett.124.207004	journal	May 2020
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 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 Physical Review B, Vol. 109, Issue 4 https://doi.org/10.1103/PhysRevB.109.045151	journal	January 2024
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
Intrinsic magnetism in superconducting infinite-layer nickelates Fowlie, Jennifer; Hadjimichael, Marios; Martins, Maria M. Nature Physics, Vol. 18, Issue 9 https://doi.org/10.1038/s41567-022-01684-y	journal	August 2022
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
A broken translational symmetry state in an infinite-layer nickelate Rossi, Matteo; Osada, Motoki; Choi, Jaewon Nature Physics, Vol. 18, Issue 8 https://doi.org/10.1038/s41567-022-01660-6	journal	July 2022
Possible High Tc Superconductivity in La3Ni2O7 under High Pressure through Manifestation of a Nearly Half-Filled Bilayer Hubbard Model Sakakibara, Hirofumi; Kitamine, Naoya; Ochi, Masayuki Physical Review Letters, Vol. 132, Issue 10 https://doi.org/10.1103/PhysRevLett.132.106002	journal	March 2024
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
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
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
Correlated electrons in high-temperature superconductors Dagotto, Elbio Reviews of Modern Physics, Vol. 66, Issue 3 https://doi.org/10.1103/RevModPhys.66.763	journal	July 1994
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
Superconductivity in an infinite-layer nickelate Li, Danfeng; Lee, Kyuho; Wang, Bai Yang Nature, Vol. 572, Issue 7771 https://doi.org/10.1038/s41586-019-1496-5	journal	August 2019
Infinite-layer $La Ni O_{2}$ : ${Ni}^{1 +}$ is not ${Cu}^{2 +}$ Lee, K. -W.; Pickett, W. E. Physical Review B, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevB.70.165109	journal	October 2004
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
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
Unconventional pairing in the iron arsenide superconductors Fernandes, Rafael M.; Pratt, Daniel K.; Tian, Wei Physical Review B, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevB.81.140501	journal	April 2010
Emergence of High-Temperature Superconducting Phase in Pressurized La₃Ni₂O₇ Crystals Hou 侯, Jun 钧; Yang 杨, Peng-Tao 芃焘; Liu 刘, Zi-Yi 子儀 Chinese Physics Letters, Vol. 40, Issue 11 https://doi.org/10.1088/0256-307X/40/11/117302	journal	October 2023
Orbital-Dependent Electron Correlation in Double-Layer Nickelate La3Ni2O7 Yang, Jiangang; Sun, Hualei; Hu, Xunwu arXiv https://doi.org/10.48550/arXiv.2309.01148	preprint	January 2023
Signature of Superconductivity in Pressurized La₄Ni₃O₁₀ Li 李, Qing 庆; Zhang 张, Ying-Jie 英杰; Xiang 项, Zhe-Ning 浙宁 Chinese Physics Letters, Vol. 41, Issue 1 https://doi.org/10.1088/0256-307X/41/1/017401	journal	January 2024
Synthesis, Structure, and Properties of the Layered Perovskite La3Ni2O7-δ Zhang, Z.; Greenblatt, M.; Goodenough, J. B. Journal of Solid State Chemistry, Vol. 108, Issue 2 https://doi.org/10.1006/jssc.1994.1059	journal	February 1994
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
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
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
Critical charge and spin instabilities in superconducting La$_3$Ni$_2$O$_7$ Chen, Xuejiao; Jiang, Peiheng; Li, Jie arXiv https://doi.org/10.48550/arXiv.2307.07154	preprint	January 2023
Experimental progress on the emergent infinite-layer Ni-based superconductors Zhou, Xiaorong; Qin, Peixin; Feng, Zexin Materials Today, Vol. 55 https://doi.org/10.1016/j.mattod.2022.02.016	journal	May 2022
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
Finite-energy spin fluctuations as a pairing glue in systems with coexisting electron and hole bands Nakata, Masahiro; Ogura, Daisuke; Usui, Hidetomo Physical Review B, Vol. 95, Issue 21 https://doi.org/10.1103/PhysRevB.95.214509	journal	June 2017

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