First principle prediction of structural distortions in the cuprates and their impact on electronic structure
ORAL
Abstract
Describing the normal state of doped cuprates is challenging due to strong electronic correlations and structural complexity. While accurate many-body methods have advanced the understanding of electronic correlations [1], they often employ simplified model Hamiltonians with symmetrized parameters. However, realistic structural distortions can significantly affect electronic properties like shadow bands [2], superconducting gaps [3], and local pairing interactions [4]. Incorporating these distortions into models requires detailed first-principle studies.
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). Accounting for energy-lowering structural distortions allows us to: (a) accurately describe the insulating antiferromagnetic (AFM) ground state of the undoped parent compound; (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 that matches high-resolution scanning transmission electron microscopy measurements [5]; and (d) predict Fermi surfaces consistent with angle-resolved photoemission spectroscopy (ARPES) measurements [6] and provide a clear explanation for the structural origins of the shadow bands. We also show the necessity to go beyond band theory by including dynamic spin fluctuations through a many-body approach for quantitative ARPES spectra predictions 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.
[1] E. W. Huang, et al., Science 358, 1161–1164 (2017).
[2] A. Mans, et al., Phys. Rev. Lett. 96, 107007 (2006).
[3] K. McElroy, et al., Science 309, 1048–1052 (2005).
[4] G. Khaliullin, et al., Phys. Rev. Lett. 105, 257005 (2010).
[5] D. Song, et al., Advanced Functional Materials 29, 1903843 (2019).
[6] Y. He, et al., Phys. Rev. X 11, 031068 (2021).
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). Accounting for energy-lowering structural distortions allows us to: (a) accurately describe the insulating antiferromagnetic (AFM) ground state of the undoped parent compound; (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 that matches high-resolution scanning transmission electron microscopy measurements [5]; and (d) predict Fermi surfaces consistent with angle-resolved photoemission spectroscopy (ARPES) measurements [6] and provide a clear explanation for the structural origins of the shadow bands. We also show the necessity to go beyond band theory by including dynamic spin fluctuations through a many-body approach for quantitative ARPES spectra predictions 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.
[1] E. W. Huang, et al., Science 358, 1161–1164 (2017).
[2] A. Mans, et al., Phys. Rev. Lett. 96, 107007 (2006).
[3] K. McElroy, et al., Science 309, 1048–1052 (2005).
[4] G. Khaliullin, et al., Phys. Rev. Lett. 105, 257005 (2010).
[5] D. Song, et al., Advanced Functional Materials 29, 1903843 (2019).
[6] Y. He, et al., Phys. Rev. X 11, 031068 (2021).
–
Publication: This work is in press at Physical Review X (as of fall 2024). ArXiv preprint is available arXiv:2309.07997.
Presenters
-
Zheting Jin
Yale University
Authors
-
Zheting Jin
Yale University
-
Sohrab Ismail-Beigi
Yale University