|About this Abstract
||MS&T22: Materials Science & Technology
||Energy Materials for Sustainable Development
||Electronic Structure Calculations of Materials Converting Energy: Thermoelectrics and Ion Batteries
||Janusz Tobola, Michal Rybski, Kamil Kutorasinski, Janina Molenda
|On-Site Speaker (Planned)
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  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 .
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