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 YBa₂Cu₃O₆ and the near-optimally doped YBa₂Cu₃O₇ as archetype cuprate compounds. I

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC6955329 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature