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Cluster Expansion for the Study of Vacancies in CuI

Authors: Stefan Jaschik

Ref.: Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2018)

Abstract: The purpose of this Bachelors thesis is to corroborate the conjecture of the existence of a stable CuI structure, doped with 12% copper vacancies. This undertaking is realized by using a Monte Carlo code which is based on the structural energies obtained from a method called cluster expansion. This method provides an accuracy which is comparable to DFT calculations but has greater efficiency. This procedure has the advantage that the simulation can be realized at different temperatures. After checking the quality of the cluster expansion, it will be shown that the Helmholtz free energy is indeed minimal at the aforementioned copper ratio, therefore a stable structure can be assumed at this point.