TY - JOUR
T1 - Disentangling the role of bond lengths and orbital symmetries in controlling Tc of optimally doped YBa2Cu3 O7
AU - Jamet, Francois
AU - Weber, Cedric
AU - Acharya, Swagata
AU - Pashov, Dimitar
AU - Van Schilfgaarde, Mark
N1 - Funding Information:
C.W. acknowledges insightful and stimulating discussions with Antoine Georges. This work was supported by the Simons Many-Electron Collaboration. C.W. was supported by Grant No. EP/R02992X/1 from the UK Engineering and Physical Sciences Research Council (EPSRC). F.J. was supported by the EPSRC Centre for Doctoral Training in Cross-Disciplinary Approaches to Non-Equilibrium Systems (CANES, EP/L015854/1), and by the Simons Many-Electron Collaboration. For computational resources, we thank PRACE for granting us access to SuperMUC at GCS@LRZ, Germany and Irene-Rome hosted by TGCC, France and Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1 and ARCHER UK National Supercomputing Service.
Publisher Copyright:
© 2022 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the 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.
PY - 2022/7
Y1 - 2022/7
N2 - Optimally doped YBa2Cu3O7 (YBCO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, but the issue and the detailed mechanism are far from settled. In the present work, we employ a state-of-the-art first-principles ability to compute both the low- and high-energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic x-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of barium-apical oxygen hybridization, interlayer coupling, and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive to enhanced Fermi surface nesting, which increases spin fluctuations and drives up Tc. However, when the structure is fully relaxed, electrons flow to the dz2 orbital as a consequence of a shortened Ba-O bond, which is detrimental for superconductivity.
AB - Optimally doped YBa2Cu3O7 (YBCO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, but the issue and the detailed mechanism are far from settled. In the present work, we employ a state-of-the-art first-principles ability to compute both the low- and high-energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic x-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of barium-apical oxygen hybridization, interlayer coupling, and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive to enhanced Fermi surface nesting, which increases spin fluctuations and drives up Tc. However, when the structure is fully relaxed, electrons flow to the dz2 orbital as a consequence of a shortened Ba-O bond, which is detrimental for superconductivity.
UR - http://www.scopus.com/inward/record.url?scp=85139227315&partnerID=8YFLogxK
U2 - 10.1103/PhysRevResearch.4.033189
DO - 10.1103/PhysRevResearch.4.033189
M3 - Article
AN - SCOPUS:85139227315
SN - 2643-1564
VL - 4
JO - Physical Review Research
JF - Physical Review Research
IS - 3
M1 - 033189
ER -