Competing stripe and magnetic phases in the cuprates from first principles

Zhang, Yubo; Lane, Christopher; Furness, James W.; Barbiellini, Bernardo; Perdew, John P.; Markiewicz, Robert S.; Bansil, Arun; Sun, Jianwei

doi:10.1073/pnas.1910411116

Title: Competing stripe and magnetic phases in the cuprates from first principles

Journal Article · 16 December 2019 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1910411116 · OSTI ID:1579572

Zhang, Yubo;

; Furness, James W.;

; Perdew, John P.; Markiewicz, Robert S.; Bansil, Arun; Sun, Jianwei

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Tulane Univ., New Orleans, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46352; SC0012575; SC0019350

OSTI ID:: 1579572

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 1 Vol. 117; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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