Competing stripe and magnetic phases in the cuprates from first principles
Abstract
Realistic description of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various many-body approaches involve generic model Hamiltonians and do not account for the interplay between the spin, charge, and lattice degrees of freedom. Here, by deploying the recently constructed strongly constrained and appropriately normed (SCAN) density functional, we show how the landscape of competing stripe and magnetic phases can be addressed on a first-principles basis both in the parent insulator YBa2Cu3O6and the near-optimally doped YBa2Cu3O7as archetype cuprate compounds. In YBa2Cu3O7, we find many stripe phases that are nearly degenerate with the ground state and may give rise to the pseudogap state from which the high-temperature superconducting state emerges. We invoke no free parameters such as the HubbardU, which has been the basis of much of the existing cuprate literature. Lattice degrees of freedom are found to be crucially important in stabilizing the various phases.
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Tulane Univ., New Orleans, LA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1579572
- Alternate Identifier(s):
- OSTI ID: 1598446; OSTI ID: 1737445
- Grant/Contract Number:
- SC0012575; AC02-05CH11231; FG02-07ER46352; SC0019350
- Resource Type:
- Published Article
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 117 Journal Issue: 1; Journal ID: ISSN 0027-8424
- Publisher:
- National Academy of Sciences
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Zhang, Yubo, Lane, Christopher, Furness, James W., Barbiellini, Bernardo, Perdew, John P., Markiewicz, Robert S., Bansil, Arun, and Sun, Jianwei. Competing stripe and magnetic phases in the cuprates from first principles. United States: N. p., 2019.
Web. doi:10.1073/pnas.1910411116.
Zhang, Yubo, Lane, Christopher, Furness, James W., Barbiellini, Bernardo, Perdew, John P., Markiewicz, Robert S., Bansil, Arun, & Sun, Jianwei. Competing stripe and magnetic phases in the cuprates from first principles. United States. https://doi.org/10.1073/pnas.1910411116
Zhang, Yubo, Lane, Christopher, Furness, James W., Barbiellini, Bernardo, Perdew, John P., Markiewicz, Robert S., Bansil, Arun, and Sun, Jianwei. Mon .
"Competing stripe and magnetic phases in the cuprates from first principles". United States. https://doi.org/10.1073/pnas.1910411116.
@article{osti_1579572,
title = {Competing stripe and magnetic phases in the cuprates from first principles},
author = {Zhang, Yubo and Lane, Christopher and Furness, James W. and Barbiellini, Bernardo and Perdew, John P. and Markiewicz, Robert S. and Bansil, Arun and Sun, Jianwei},
abstractNote = {Realistic description of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various many-body approaches involve generic model Hamiltonians and do not account for the interplay between the spin, charge, and lattice degrees of freedom. Here, by deploying the recently constructed strongly constrained and appropriately normed (SCAN) density functional, we show how the landscape of competing stripe and magnetic phases can be addressed on a first-principles basis both in the parent insulator YBa2Cu3O6and the near-optimally doped YBa2Cu3O7as archetype cuprate compounds. In YBa2Cu3O7, we find many stripe phases that are nearly degenerate with the ground state and may give rise to the pseudogap state from which the high-temperature superconducting state emerges. We invoke no free parameters such as the HubbardU, which has been the basis of much of the existing cuprate literature. Lattice degrees of freedom are found to be crucially important in stabilizing the various phases.},
doi = {10.1073/pnas.1910411116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 1,
volume = 117,
place = {United States},
year = {Mon Dec 16 00:00:00 EST 2019},
month = {Mon Dec 16 00:00:00 EST 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1073/pnas.1910411116
https://doi.org/10.1073/pnas.1910411116
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 47 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Charge fluctuations in YBa2Cu3O7-x high-temperature superconductors
journal, September 1999
- Mook, H. A.; Doğan, F.
- Nature, Vol. 401, Issue 6749
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
journal, September 2014
- Wagner, Lucas K.; Abbamonte, Peter
- Physical Review B, Vol. 90, Issue 12
Topological Defects Coupling Smectic Modulations to Intra-Unit-Cell Nematicity in Cuprates
journal, July 2011
- Mesaros, A.; Fujita, K.; Eisaki, H.
- Science, Vol. 333, Issue 6041
Effect of magnetic frustration on nematicity and superconductivity in iron chalcogenides
journal, August 2015
- Glasbrenner, J. K.; Mazin, I. I.; Jeschke, Harald O.
- Nature Physics, Vol. 11, Issue 11
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
A Four Unit Cell Periodic Pattern of Quasi-Particle States Surrounding Vortex Cores in Bi2Sr2CaCu2O8+delta
journal, January 2002
- Hoffman, J. E.
- Science, Vol. 295, Issue 5554
Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
journal, February 2017
- Paul, Arpita; Sun, Jianwei; Perdew, John P.
- Physical Review B, Vol. 95, Issue 5
Classification of charge density waves based on their nature
journal, February 2015
- Zhu, Xuetao; Cao, Yanwei; Zhang, Jiandi
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Fluctuating stripes at the onset of the pseudogap in the high-Tc superconductor Bi2Sr2CaCu2O8+x
journal, December 2010
- Parker, Colin V.; Aynajian, Pegor; da Silva Neto, Eduardo H.
- Nature, Vol. 468, Issue 7324
Antiferromagnetic spin correlations in insulating, metallic, and superconducting
journal, October 1988
- Birgeneau, R. J.; Gabbe, D. R.; Jenssen, H. P.
- Physical Review B, Vol. 38, Issue 10
Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017
- Perdew, John P.; Yang, Weitao; Burke, Kieron
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 11
Evidence for high temperature antiferromagnetic ordering in YBa2Cu3O6
journal, March 1988
- Rossat-Mignod, J.; Burlet, P.; Jurgens, M. J. G. M.
- Physica C: Superconductivity, Vol. 152, Issue 1
Neutron-Diffraction Determination of Antiferromagnetic Structure of Cu Ions in with
journal, January 1988
- Tranquada, J. M.; Cox, D. E.; Kunnmann, W.
- Physical Review Letters, Vol. 60, Issue 2
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
journal, March 2018
- Furness, James W.; Zhang, Yubo; Lane, Christopher
- Communications Physics, Vol. 1, Issue 1
Neutron-scattering study of antiferromagnetism in
journal, November 1993
- Shamoto, S.; Sato, M.; Tranquada, J. M.
- Physical Review B, Vol. 48, Issue 18
Charge and Spin Structure in
journal, February 2002
- Mook, H. A.; Dai, Pengcheng; Doğan, F.
- Physical Review Letters, Vol. 88, Issue 9
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016
- Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
- Nature Chemistry, Vol. 8, Issue 9
Photoemission perspective on pseudogap, superconducting fluctuations, and charge order in cuprates: a review of recent progress
journal, April 2018
- Vishik, I. M.
- Reports on Progress in Physics, Vol. 81, Issue 6
Perspective on the phase diagram of cuprate high-temperature superconductors
journal, May 2016
- Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven
- Nature Communications, Vol. 7, Issue 1
Magnetic, transport, and optical properties of monolayer copper oxides
journal, July 1998
- Kastner, M. A.; Birgeneau, R. J.; Shirane, G.
- Reviews of Modern Physics, Vol. 70, Issue 3
Optical model-solution to the competition between a pseudogap phase and a charge-transfer-gap phase in high-temperature cuprate superconductors
journal, May 2010
- Das, Tanmoy; Markiewicz, R. S.; Bansil, A.
- Physical Review B, Vol. 81, Issue 17
Antiferromagnetic ground state of : A parameter-free ab initio description
journal, September 2018
- Lane, Christopher; Furness, James W.; Buda, Ioana Gianina
- Physical Review B, Vol. 98, Issue 12
Stripe order in the underdoped region of the two-dimensional Hubbard model
journal, November 2017
- Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe
- Science, Vol. 358, Issue 6367
Density Matrix Renormalization Group Study of the Striped Phase in the 2D Model
journal, February 1998
- White, Steven R.; Scalapino, D. J.
- Physical Review Letters, Vol. 80, Issue 6
Anomalous transfer of spectral weight in doped strongly correlated systems
journal, August 1991
- Eskes, H.; Meinders, M. B. J.; Sawatzky, G. A.
- Physical Review Letters, Vol. 67, Issue 8
Evidence for stripe correlations of spins and holes in copper oxide superconductors
journal, June 1995
- Tranquada, J. M.; Sternlieb, B. J.; Axe, J. D.
- Nature, Vol. 375, Issue 6532
Microscopic model of charge-density waves in
journal, July 1977
- McMillan, W. L.
- Physical Review B, Vol. 16, Issue 2
Ab initio theory and modeling of water
journal, September 2017
- Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
Efficient first-principles prediction of solid stability: Towards chemical accuracy
journal, March 2018
- Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia
- npj Computational Materials, Vol. 4, Issue 1
ANTIFERROMAGNETIC ORDERING AND PHASE DIAGRAM OF YBa 2 Cu 3 O 6+x
journal, December 1988
- Rossat-Mignod, J.; Burlet, P.; Jurgens, M. J.
- Le Journal de Physique Colloques, Vol. 49, Issue C8
Square Lattice Iridates
journal, March 2019
- Bertinshaw, Joel; Kim, Y. K.; Khaliullin, Giniyat
- Annual Review of Condensed Matter Physics, Vol. 10, Issue 1
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
journal, July 2017
- Zhang, Yubo; Sun, Jianwei; Perdew, John P.
- Physical Review B, Vol. 96, Issue 3
Colloquium : Theory of intertwined orders in high temperature superconductors
journal, May 2015
- Fradkin, Eduardo; Kivelson, Steven A.; Tranquada, John M.
- Reviews of Modern Physics, Vol. 87, Issue 2
DFT + study of magnetic order in doped La CuO crystals
journal, August 2011
- Pesant, Simon; Côté, Michel
- Physical Review B, Vol. 84, Issue 8
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
journal, October 2017
- Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 44
Ground state of doped cuprates from first-principles quantum Monte Carlo calculations
journal, October 2015
- Wagner, Lucas K.
- Physical Review B, Vol. 92, Issue 16
Visualizing the atomic-scale electronic structure of the Ca2CuO2Cl2 Mott insulator
journal, January 2013
- Ye, Cun; Cai, Peng; Yu, Runze
- Nature Communications, Vol. 4, Issue 1
Antiferromagnetic band structure of Becke-3–Lee-Yang-Parr calculations
journal, March 2001
- Perry, Jason K.; Tahir-Kheli, Jamil; Goddard, William A.
- Physical Review B, Vol. 63, Issue 14
Observation of Antiferromagnetic Nuclear Resonance of Cu in YBa 2 Cu 3 O 6
journal, August 1988
- Yasuoka, Hiroshi; Shimizu, Tadashi; Ueda, Yutaka
- Journal of the Physical Society of Japan, Vol. 57, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Resonant X-Ray Scattering Studies of Charge Order in Cuprates
journal, March 2016
- Comin, Riccardo; Damascelli, Andrea
- Annual Review of Condensed Matter Physics, Vol. 7, Issue 1
Numerical evidence of fluctuating stripes in the normal state of high- T c cuprate superconductors
journal, November 2017
- Huang, Edwin W.; Mendl, Christian B.; Liu, Shenxiu
- Science, Vol. 358, Issue 6367
Optical spectra of : Effect of carrier doping on the electronic structure of the plane
journal, April 1991
- Uchida, S.; Ido, T.; Takagi, H.
- Physical Review B, Vol. 43, Issue 10
Symmetry of charge order in cuprates
journal, May 2015
- Comin, R.; Sutarto, R.; He, F.
- Nature Materials, Vol. 14, Issue 8
Intense paramagnon excitations in a large family of high-temperature superconductors
journal, July 2011
- Le Tacon, M.; Ghiringhelli, G.; Chaloupka, J.
- Nature Physics, Vol. 7, Issue 9
Nonlocal interactions in doped cuprates: Correlated motion of Zhang-Rice polarons
journal, January 2007
- Hozoi, L.; Nishimoto, S.; Kalosakas, G.
- Physical Review B, Vol. 75, Issue 2
Charge stripes seen with X-rays in
journal, December 1999
- Niemöller, T.; Ichikawa, N.; Frello, T.
- The European Physical Journal B, Vol. 12, Issue 4
In-plane magnetic anisotropy in antiferromagnetic YBa2Cu3O6+x
journal, February 1998
- Burlet, P.; Henry, J. Y.; Regnault, L. P.
- Physica C: Superconductivity, Vol. 296, Issue 3-4
Antiferromagnetic domains in probed by ESR
journal, January 1999
- Jánossy, A.; Simon, F.; Fehér, T.
- Physical Review B, Vol. 59, Issue 2
Planar Cu and O hole densities in high- cuprates determined with NMR
journal, March 2004
- Haase, J.; Sushkov, O. P.; Horsch, P.
- Physical Review B, Vol. 69, Issue 9
Phase competition in trisected superconducting dome
journal, October 2012
- Vishik, I. M.; Hashimoto, M.; He, R. -H.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 45
Strong charge fluctuations manifested in the high-temperature Hall coefficient of high- cuprates
journal, January 2007
- Ono, S.; Komiya, Seiki; Ando, Yoichi
- Physical Review B, Vol. 75, Issue 2
Intertwined Vestigial Order in Quantum Materials: Nematicity and Beyond
journal, March 2019
- Fernandes, Rafael M.; Orth, Peter P.; Schmalian, Jörg
- Annual Review of Condensed Matter Physics, Vol. 10, Issue 1
Investigation of the spin dynamics in YBa2Cu3O6+x by inelastic neutron scattering
journal, February 1991
- Rossat-Mignod, J.; Regnault, L. P.; Vettier, C.
- Physica B: Condensed Matter, Vol. 169, Issue 1-4
Misconceptions associated with the origin of charge density waves
journal, May 2017
- Zhu, Xuetao; Guo, Jiandong; Zhang, Jiandi
- Advances in Physics: X, Vol. 2, Issue 3
Tc and Other Cuprate Properties in Relation to Planar Charges as Measured by NMR
journal, July 2019
- Jurkutat, Michael; Erb, Andreas; Haase, Jürgen
- Condensed Matter, Vol. 4, Issue 3
Resonant soft X-ray scattering, stripe order, and the electron spectral function in cuprates
journal, November 2012
- Abbamonte, Peter; Demler, Eugene; Séamus Davis, J. C.
- Physica C: Superconductivity, Vol. 481
How to detect fluctuating stripes in the high-temperature superconductors
journal, October 2003
- Kivelson, S. A.; Bindloss, I. P.; Fradkin, E.
- Reviews of Modern Physics, Vol. 75, Issue 4
Computation of stripes in cuprates within the method
journal, November 2004
- Anisimov, V. I.; Korotin, M. A.; Mylnikova, A. S.
- Physical Review B, Vol. 70, Issue 17
Are Stripes a Universal Feature of High‐Tc Superconductors?
journal, June 1998
- Levi, Barbara Goss
- Physics Today, Vol. 51, Issue 6
Orbital-Occupancy versus Charge Ordering and the Strength of Electron Correlations in Electron-Doped
journal, July 2007
- Luo, Weidong; Franceschetti, Alberto; Varela, Maria
- Physical Review Letters, Vol. 99, Issue 3
Electronic structure of HgBa 2 Ca n −1 Cu n O 2 n +2 ( n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory
journal, February 2011
- Moreira, Ibério de P. R.; Rivero, Pablo; Illas, Francesc
- The Journal of Chemical Physics, Vol. 134, Issue 7
Small polarons and magnetic antiphase boundaries in : Origin of striped phases in cuprates
journal, March 2008
- Patterson, C. H.
- Physical Review B, Vol. 77, Issue 9
Zero field NMR of the magnetic copper sites in antiferromagnetic YBa2Cu3O6+x
journal, September 1988
- Mendels, P.
- Physica C: Superconductivity, Vol. 156, Issue 2
STM checkerboards from crossed stripes: A static stripe model
journal, June 2005
- Markiewicz, R. S.
- Physical Review B, Vol. 71, Issue 22