Ab initio description of the Bi2Sr2CaCu2O8+δ electronic structure

2020/03/31 by J. Nokelainen, Johannes Nokelainen, Christopher Lane +12
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Computer science #High-pressure geophysics and materials #Physics #Physics of Superconductivity and Magnetism #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.101.214523

published as Phys. Rev. B 101, 214523 (2020) · 9 pages, 4 figures

openalex created_date 2020/03/13 · openalex publication_date 2020/06/26 · arxiv created 2020/07/05 · arxiv updated 2020/07/07 · openalex updated_date 2026/08/05

Abstract

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations based on the strongly-constrained-and-appropriately-normed exchange correlation functional in Bi₂Sr₂CaCu₂O_8+\ensuremathδ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.

Citations

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