| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Advances in Computing Charge Carrier Dynamics and Electron Interactions from First Principles |
| Author(s) |
Marco Bernardi |
| On-Site Speaker (Planned) |
Marco Bernardi |
| Abstract Scope |
We briefly review advances in first-principles calculations that are enabling accurate predictions of charge carrier mobility and scattering mechanisms in a wide range of materials. We then focus on new approaches for computing electron-phonon interactions in materials with structural phase transitions (and lattice anharmonicity) and with electron-phonon interactions strong enough to form polarons. Including soft phonon modes and polarons allows us to accurately predict the electron mobility and its temperature dependence in SrTiO3, a prototypical perovskite oxide, while shedding new light on transport regimes beyond the quasiparticle scattering paradigm. Our progress on computing electron-defect and spin-phonon interactions from first principles is also discussed. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |