Electronic structure and two-band superconductivity in unconventional high- Tc cuprates Ba2 CuO3+δ

Jiang, Kun; Le, Congcong; Li, Yinxiang; Qin, Shengshan; Wang, Ziqiang; Zhang, Fuchun; Hu, Jiangping

doi:10.1103/physrevb.103.045108

Electronic structure and two-band superconductivity in unconventional high- T_c cuprates Ba₂ CuO_3+δ

Journal Article · Thu Jan 07 23:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.045108· OSTI ID:1850208

Jiang, Kun ^[1]; Le, Congcong ^[2]; Li, Yinxiang ^[3]; Qin, Shengshan ^[2]; Wang, Ziqiang ^[4]; Zhang, Fuchun ^[5]; Hu, Jiangping ^[6]

Chinese Academy of Sciences (CAS), Beijing (China); Boston College, Chestnut Hill, MA (United States); OSTI
Chinese Academy of Sciences (CAS), Beijing (China); Univ. of Chinese Academy of Sciences, Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China)
Boston College, Chestnut Hill, MA (United States)
Univ. of Chinese Academy of Sciences, Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China); Univ. of Chinese Academy of Sciences, Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)

We report that the recently discovered cuprate superconductor Ba₂CuO_3+δ exhibits a high T_c≃73 K at δ ≃ 0.2. The polycrystal grown under high pressure has a structure similar to La₂CuO₄ but with dramatically different lattice parameters due to the CuO₆ octahedron compression. The crystal field in the compressed Ba₂CuO₄ leads to an inverted Cu 3d e_g complex with the d_x²-y² orbital sitting below the d_{3z² - r²} and an electronic structure highly unusual compared to the conventional cuprates. We construct a two-orbital Hubbard model for the Cu d⁹ state at hole doping x = 2δ and study the orbital-dependent strong correlation and superconductivity. For the undoped case at x = 0 , we found that strong correlation drives an orbital-polarized Mott-insulating state with the spin-1/2 moment of the localized d_{3z² - r²} orbital. In contrast to the single-band cuprates where superconductivity is suppressed in the overdoped regime, hole doping the two-orbital Mott insulator leads to orbital-dependent correlations and the robust spin and orbital exchange interactions produce a high-T_c antiphase d-wave superconductor even in the heavily doped regime at x = 0.4 . We conjecture that Ba₂CuO_3+δ realizes mixtures of such heavily hole-doped superconducting Ba₂CuO₄ and disordered Ba₂CuO₃ chains in a single-layer or predominately separated bilayer structure. Our findings suggest that unconventional cuprates with liberated orbitals as doped two-band Mott insulators can be a direction for realizing high-T_c superconductivity with enhanced transition temperature T_c.

View Accepted Manuscript (DOE)

Research Organization:: Boston College, Chestnut Hill, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Ministry of Science and Technology of China; National Science Foundation of China; Strategic Priority Research Program of CAS; National Science Foundation (NSF)

Grant/Contract Number:: FG02-99ER45747

OSTI ID:: 1850208

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 4 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (47)

Possible highT c superconductivity in the Ba?La?Cu?O system Bednorz, J. G.; M�ller, K. A. Zeitschrift f�r Physik B Condensed Matter, Vol. 64, Issue 2 https://doi.org/10.1007/BF01303701	journal	June 1986
Nodeless pairing in superconducting copper-oxide monolayer films on Bi 2 Sr 2 CaCu 2 O 8+δ Zhong, Yong; Wang, Yang; Han, Sha Science Bulletin, Vol. 61, Issue 16 https://doi.org/10.1007/s11434-016-1145-4	journal	August 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Enhanced superconductivity in Sr2CuO4−v Geballe, T. H.; Marezio, M. Physica C: Superconductivity, Vol. 469, Issue 13 https://doi.org/10.1016/j.physc.2009.03.054	journal	July 2009
A new family of copper oxide superconductors Srn+1CunO2n+1+δ stabilized at high pressure Hiroi, Z.; Takano, M.; Azuma, M. Nature, Vol. 364, Issue 6435 https://doi.org/10.1038/364315a0	journal	July 1993
Approaching zero-temperature metallic states in mesoscopic superconductor–normal–superconductor arrays Eley, Serena; Gopalakrishnan, Sarang; Goldbart, Paul M. Nature Physics, Vol. 8, Issue 1 https://doi.org/10.1038/nphys2154	journal	December 2011
The Jahn-Teller effect and magnetism: transition metal compounds Kugel', Kliment I.; Khomskiĭ, D. I. Soviet Physics Uspekhi, Vol. 25, Issue 4 https://doi.org/10.1070/PU1982v025n04ABEH004537	journal	April 1982
Superconductivity in a unique type of copper oxide Li, W. M.; Zhao, J. F.; Cao, L. P. Proceedings of the National Academy of Sciences, Vol. 116, Issue 25 https://doi.org/10.1073/pnas.1900908116	journal	May 2019
The Fermi gas model of one-dimensional conductors Sólyom, J. Advances in Physics, Vol. 28, Issue 2 https://doi.org/10.1080/00018737900101375	journal	April 1979
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
Rare-region onset of superconductivity in niobium nanoislands Durkin, Malcolm; Garrido-Menacho, Rita; Gopalakrishnan, Sarang Physical Review B, Vol. 101, Issue 3 https://doi.org/10.1103/PhysRevB.101.035409	journal	January 2020
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Magnetic structure of V 2 O 3 in the insulating phase Castellani, C.; Natoli, C. R.; Ranninger, J. Physical Review B, Vol. 18, Issue 9 https://doi.org/10.1103/PhysRevB.18.4945	journal	November 1978
Application of Gutzwiller's Variational Method to the Metal-Insulator Transition Brinkman, W. F.; Rice, T. M. Physical Review B, Vol. 2, Issue 10 https://doi.org/10.1103/PhysRevB.2.4302	journal	November 1970
Effective Hamiltonian for the superconducting Cu oxides Zhang, F. C.; Rice, T. M. Physical Review B, Vol. 37, Issue 7 https://doi.org/10.1103/PhysRevB.37.3759	journal	March 1988
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
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
Parquet solution for a flat Fermi surface Zheleznyak, Anatoley T.; Yakovenko, Victor M.; Dzyaloshinskii, Igor E. Physical Review B, Vol. 55, Issue 5 https://doi.org/10.1103/PhysRevB.55.3200	journal	February 1997
Multiband Gutzwiller wave functions for general on-site interactions Bünemann, J.; Weber, W.; Gebhard, F. Physical Review B, Vol. 57, Issue 12 https://doi.org/10.1103/PhysRevB.57.6896	journal	March 1998
Renormalization group for two-dimensional fermions with a flat Fermi surface Dusuel, Sébastien; Abreu, Fernao Vistulo de; Douçot, Benoît Physical Review B, Vol. 65, Issue 9 https://doi.org/10.1103/PhysRevB.65.094505	journal	February 2002
Enhancement of the superconducting critical temperature of Sr 2 CuO 3 + δ up to 95 K by ordering dopant atoms Liu, Q. Q.; Yang, H.; Qin, X. M. Physical Review B, Vol. 74, Issue 10 https://doi.org/10.1103/PhysRevB.74.100506	journal	September 2006
Rotationally invariant slave-boson formalism and momentum dependence of the quasiparticle weight Lechermann, Frank; Georges, Antoine; Kotliar, Gabriel Physical Review B, Vol. 76, Issue 15 https://doi.org/10.1103/PhysRevB.76.155102	journal	October 2007
Theory of quantum metal to superconductor transitions in highly conducting systems Spivak, B.; Oreto, P.; Kivelson, S. A. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevB.77.214523	journal	June 2008
Magnetism, superconductivity, and pairing symmetry in iron-based superconductors Chubukov, A. V.; Efremov, D. V.; Eremin, I. Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134512	journal	October 2008
Theory of oxygen K edge x-ray absorption spectra of cuprates Wang, Xin; de’ Medici, Luca; Millis, A. J. Physical Review B, Vol. 81, Issue 9 https://doi.org/10.1103/PhysRevB.81.094522	journal	March 2010
d 3 z 2 − r 2 orbital in high- T c cuprates: Excitonic spectrum, metal-insulator phase diagram, optical conductivity, and orbital character of doped holes Wang, Xin; Dang, Hung The; Millis, Andrew J. Physical Review B, Vol. 84, Issue 1 https://doi.org/10.1103/PhysRevB.84.014530	journal	July 2011
Origin of the material dependence of T c in the single-layered cuprates Sakakibara, Hirofumi; Usui, Hidetomo; Kuroki, Kazuhiko Physical Review B, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevB.85.064501	journal	February 2012
Topological odd-parity superconductivity at type-II two-dimensional van Hove singularities Yao, Hong; Yang, Fan Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035132	journal	July 2015
Bulk superconductivity at 84 K in the strongly overdoped regime of cuprates Gauzzi, A.; Klein, Y.; Nisula, M. Physical Review B, Vol. 94, Issue 18 https://doi.org/10.1103/PhysRevB.94.180509	journal	November 2016
Two pairing domes as Cu 2 + varies to Cu 3 + Maier, Thomas; Berlijn, T.; Scalapino, D. J. Physical Review B, Vol. 99, Issue 22 https://doi.org/10.1103/PhysRevB.99.224515	journal	June 2019
Unconventional Superconductivity with a Sign Reversal in the Order Parameter of LaFeAsO 1 − x F x Mazin, I. I.; Singh, D. J.; Johannes, M. D. Physical Review Letters, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevLett.101.057003	journal	July 2008
Pairing Symmetry in a Two-Orbital Exchange Coupling Model of Oxypnictides Seo, Kangjun; Bernevig, B. Andrei; Hu, Jiangping Physical Review Letters, Vol. 101, Issue 20 https://doi.org/10.1103/PhysRevLett.101.206404	journal	November 2008
Functional Renormalization-Group Study of the Pairing Symmetry and Pairing Mechanism of the FeAs-Based High-Temperature Superconductor Wang, Fa; Zhai, Hui; Ran, Ying Physical Review Letters, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevLett.102.047005	journal	January 2009
X-Ray Absorption Spectra Reveal the Inapplicability of the Single-Band Hubbard Model to Overdoped Cuprate Superconductors Peets, D. C.; Hawthorn, D. G.; Shen, K. M. Physical Review Letters, Vol. 103, Issue 8 https://doi.org/10.1103/PhysRevLett.103.087402	journal	August 2009
Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor Sakakibara, Hirofumi; Usui, Hidetomo; Kuroki, Kazuhiko Physical Review Letters, Vol. 105, Issue 5 https://doi.org/10.1103/PhysRevLett.105.057003	journal	July 2010
Electron Correlation and Spin Density Wave Order in Iron Pnictides Zhou, Sen; Wang, Ziqiang Physical Review Letters, Vol. 105, Issue 9 https://doi.org/10.1103/PhysRevLett.105.096401	journal	August 2010
Unraveling the Nature of Charge Excitations in La 2 CuO 4 with Momentum-Resolved Cu K -Edge Resonant Inelastic X-Ray Scattering Chen, C. -C.; Moritz, B.; Vernay, F. Physical Review Letters, Vol. 105, Issue 17 https://doi.org/10.1103/PhysRevLett.105.177401	journal	October 2010
Nodeless High- T c Superconductivity in the Highly Overdoped CuO 2 Monolayer Jiang, Kun; Wu, Xianxin; Hu, Jiangping Physical Review Letters, Vol. 121, Issue 22 https://doi.org/10.1103/PhysRevLett.121.227002	journal	November 2018
Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure Wu, M. K.; Ashburn, J. R.; Torng, C. J. Physical Review Letters, Vol. 58, Issue 9 https://doi.org/10.1103/PhysRevLett.58.908	journal	March 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
Truncation of a Two-Dimensional Fermi Surface due to Quasiparticle Gap Formation at the Saddle Points Furukawa, Nobuo; Rice, T. M.; Salmhofer, Manfred Physical Review Letters, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevLett.81.3195	journal	October 1998
Quantum Superconductor-Metal Transition in a Proximity Array Feigel'man, M. V.; Larkin, A. I.; Skvortsov, M. A. Physical Review Letters, Vol. 86, Issue 9 https://doi.org/10.1103/PhysRevLett.86.1869	journal	February 2001
Electron Correlation and Fermi Surface Topology of Na x CoO 2 Zhou, Sen; Gao, Meng; Ding, Hong Physical Review Letters, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevLett.94.206401	journal	May 2005
Electronic structures of quasi-one-dimensional cuprate superconductors Ba 2 CuO 3 + δ Liu, Kai; Lu, Zhong-Yi; Xiang, Tao Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044802	journal	April 2019
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
Doping a Mott insulator: Physics of high-temperature superconductivity Lee, Patrick A.; Nagaosa, Naoto; Wen, Xiao-Gang Reviews of Modern Physics, Vol. 78, Issue 1 https://doi.org/10.1103/RevModPhys.78.17	journal	January 2006
Strong Correlations from Hund’s Coupling Georges, Antoine; Medici, Luca de'; Mravlje, Jernej Annual Review of Condensed Matter Physics, Vol. 4, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125045	journal	April 2013

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