Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A22: Superconductivity:Mostly_CuO_1
8:00 AM–11:00 AM,
Monday, March 6, 2023
Room: Room 214
Sponsoring
Unit:
DCMP
Chair: Shay Sandik, Tel Aviv University
Abstract: A22.00009 : Revisiting the Bi2Sr2CaCu2O8+x crystal and electronic structure by first principle calculations
9:36 AM–9:48 AM
Presenter:
Zheting Jin
(Yale University)
Authors:
Zheting Jin
(Yale University)
Sohrab Ismail-Beigi
(Yale University)
In this work, we use density functional theory (DFT) to optimize the structural distortion and oxygen dopant positions in BSCCO, and revisit the electronic structure based on our crystal prediction. Our predictions of structural modulations and additional oxygen dopant positions match the scanning transmission electron microscopy (STEM) measurement results [2]. In particular, we demonstrate insulating bismuth bands as a direct result of optimized Bi-O layer distortion, which explains the absence of bismuth Fermi surface in all experiments regardless of doping level. In contrast, previous DFT studies [2-4] required an added amount of hole doping to get rid of the finite bismuth density of states at the Fermi level predicted for undoped BSCCO. Based on the optimized crystal structure, we also reproduce shadow bands on the Fermi surface observed in angle-resolved photoemission spectroscopy (ARPES) [5]. By capturing the dominant properties of the crystal and electronic structure in BSCCO under a first principle framework, our work can serve as a useful platform for future theoretical modeling and superconductor engineering.
References
[1] Yu et al., npj Quantum Materials 5, 46 (2020)
[2] Song et al., Adv. Funct. Mater. 29, 1903843 (2019)
[3] He et al., Phys. Rev. Lett. 96, 197002 (2006)
[4] Lin et al., Phys. Rev. Lett. 96, 097001 (2006)
[5] Mans et al., Phys. Rev. Lett. 96, 107007 (2006)
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