| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Energy Materials for Sustainable Development
|
| Presentation Title |
Electronic Structure Calculations of Materials Converting Energy: Thermoelectrics and Ion Batteries |
| Author(s) |
Janusz Tobola, Michal Rybski, Kamil Kutorasinski, Janina Molenda |
| On-Site Speaker (Planned) |
Janusz Tobola |
| Abstract Scope |
The efficiency of materials converting various forms of energy due to thermoelectric or electrochemical effects is related to peculiar electronic properties driving transport and electrochemical behaviors. The Korringa-Kohn-Rostoker method with coherent potential approximation (KKR-CPA) is implemented for electronic structure calculations to account for disorder in thermoelectric and ion-battery systems. The results on KKR-CPA computations combined with modeling of electron transport (Boltzmann approach) and electrochemical (electromotive force) properties in selected thermoelectric [1] and Li-/Na-ion battery [2,3] materials are presented. Noteworthy, unusual electronic structure features appearing in thermoelectric (band convergence, spin-orbit coupling) and ion-battery (step-like vs. continuous-like character of discharge curves), evidently determine their performance. KKR-CPA method is used to study the high-entropy oxides for Na-ion cathode [3].
[1] B. Wiendlocha et al., Scripta Mater. 111 (2016) 33.
[2] J. Molenda et al., Phys. Stat. Sol. A 217 (2020) 1900951.
[3] K. Walczak et al., Energy Storage Mater. 47 (2022) 500. |
| Proceedings Inclusion? |
Undecided |