About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Correlation-enhanced Electron-phonon Coupling in Oxide Superconductors from Ab Initio GW Perturbation Theory |
Author(s) |
Zhenglu Li |
On-Site Speaker (Planned) |
Zhenglu Li |
Abstract Scope |
Quantum materials host exotic electronic phases and are central for future energy, device, and materials engineering. A grand challenge in computational materials science is to accurately describe quantum excitations associated with complex interactions. This talk will discuss some exciting new progress in the first-principles computation of materials’ excited states within the framework of many-body perturbation theory (e.g., the GW method and beyond). Recently, we have achieved for the first time the accurate, many-electron-level computation of electron-phonon coupling by developing the GW perturbation theory (GWPT), going beyond the standard density functional theory which is inadequate to capture correlation effects in many cases. I will showcase that using GWPT, how we resolved some long-standing puzzles in oxide superconductors (32-K superconductivity in Ba1-xKxBiO3 and photoemission kink in the cuprates) by revealing an unexpected and significant correlation-enhanced electron-phonon coupling. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Electronic Materials, Modeling and Simulation |