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Computational Thermoelectrics (COMPTHERM)
Start date: Apr 1, 2009, End date: Mar 31, 2012 PROJECT  FINISHED 

"In the last few years, there is a rapidly increasing interest for seeking out alternative energy solutions due to the environmental impact of global climate change caused by combustion of fossil fuels. One promising way to improve the sustainability of our electricity base is to convert waste heat to electricity with the use of thermoelectric devices. The proposed project focuses on designing improved energy materials aimed for thermoelectric applications using state-of-the-art computational methods. The emphasis is put on understanding the underlying physical mechanisms for good thermoelectric materials using large scale density functional calculations and molecular dynamics simulations that employ the excellent supercomputing resources available within the Europe. During the previous work the researcher has established his expertise in many areas of magnetism, including spintronics, magnetic multilayers, noncollinear magnetism and in statistical methods using Monte Carlo simulations. From his time as a Marie Cure Fellow, the researcher acquired new tools by broadening his research to new fields including molecular dynamics and phonons. With the proposed project the researcher will be reintegrated in his home country applying his broad knowledge in computational physics to the field of energy materials and in particular thermoelectrics, which is a new field both for the researcher and the home laboratory. The researcher has benefit from his Marie Curie Fellowship by creating an extended network of contacts and collaborators throughout the European Union and Japan. He has spent several extended research stays at different research groups for information exchange and collaborations."
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