Freitag, 28. Oktober 2016, 15:00 - 16:30 iCal

Doz. Dr. Vitaliy Romaka

Department of Materials Science and Engineering, Lviv Polytechnic National University, Lviv, Ukraine

"DFT modeling of Half-Heusler and Heusler phases for Thermoelectric Application"

Hörsaal 4 der Fakultät für Chemie
Währinger Straße 42, 1090 Wien


„DFT modeling of Half-Heusler and Heusler phases for Thermoelectric Application” __________________________________________________________________________

The complex utilization of different DFT methods allows predicting the main thermoelectric

properties of half-Heusler and Heusler materials. They could be used to precisely refine their real crystal structure, to define the solubility limits of substitutional and interstitial solid solu-tions and evaluate their thermodynamic stability, to predict the behavior of resistivity and Seebeck coefficient, to explore the effects of structural disorder and to show peculiarities in chemical bonding. Combination of theoretical DFT methods with experimental techniques gives the key for better understanding the nature of thermoelectric phenomena in half-Heusler and Heusler materials.


Fakultät für Chemie, Institut für Physikalische Chemie


Brigitte Schwarz
Fakultät für Chemie der Universität Wien