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Title: 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 YBa 2 Cu 3 O 6 and the near-optimally doped YBa 2 Cu 3 O 7 as archetype cuprate compounds. In YBa 2 Cu 3 O 7 , 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 Hubbard U , 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.

Authors:
; ORCiD logo; ; ORCiD logo; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1579572
Grant/Contract Number:  
SC0012575; DEAC02-05CH11231; FG02-07ER46352
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:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English

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. doi: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. doi: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 YBa 2 Cu 3 O 6 and the near-optimally doped YBa 2 Cu 3 O 7 as archetype cuprate compounds. In YBa 2 Cu 3 O 7 , 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 Hubbard U , 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 = {2019},
month = {12}
}

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