First-Principles Prediction of Structural Distortions in the Cuprates and Their Impact on the Electronic Structure

被引：0
|
作者：
Jin, Zheting [1 ]
Ismail-Beigi, Sohrab [1 ,2 ,3 ]
机构：
[1] Department of Applied Physics, Yale University, New Haven,CT,06520, United States
[2] Department of Physics, Yale University, New Haven,CT,06520, United States
[3] Department of Mechanical Engineering and Materials Science, Yale University, New Haven,CT,06520, United States
来源：
Physical Review X | 2024年 / 14卷 / 04期
关键词：
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here; we demonstrate how density functional theory can accurately describe key structural; electronic; and magnetic properties of the normal state of the prototypical cuprate Bi2Sr2CaCu2O8+x (Bi-2212). We emphasize the importance of accounting for energy-lowering structural distortions; which then allows us to (a) accurately describe the insulating antiferromagnetic (AFM) ground state of the undoped parent compound (in contrast to the metallic state predicted by previous ab initio studies); (b) identify numerous low-energy competing spin and charge stripe orders in the hole-overdoped material nearly degenerate in energy with the AFM ordered state; indicating strong spin fluctuations; (c) predict the lowest-energy hole-doped crystal structure including its long-range structural distortions and oxygen dopant positions that match high-resolution scanning transmission electron microscopy measurements; and (d) describe electronic bands near the Fermi energy with flat antinodal dispersions and Fermi surfaces that are in agreement with angle-resolved photoemission spectroscopy (ARPES) measurements and provide a clear explanation for the structural origins of the so-called shadow bands.We also show how one must go beyond band theory and include fully dynamic spin fluctuations via a many-body approach when aiming to make quantitative predictions to measure the ARPES spectra in the overdoped material. Finally; regarding spatial inhomogeneity; we show that the local structure at the CuO2 layer; rather than dopant electrostatic effects; modulates the local charge-transfer gaps; local correlation strengths; and by extension the local superconducting gaps. © 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the https://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title; journal citation; and DOI;
D O I：
10.1103/PhysRevX.14.041053
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