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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.

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