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Theoretical study of the critical temperature of magnetic semiconductors

Authors: Martin Keller

Ref.: Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2019)

Abstract: In this thesis a method of high-throughput prediction of the transition temperatures of magnetic semiconductors and its implementation is presented. The purpose of this method will be identifying materials which retain their magnetic properties above room temperature. This is done using Monte Carlo simulations of the magnetic lattices as- suming the Ising model. Cluster Expansion and density functional theory were used to obtain the necessary material specific coefficients. Several programs were written to run the simulations and tested on a number of materials with promising results. The method is ready for high-throughput use but can be further optimized. Expansions of the models to increase the accuracy of the simulation are discussed.

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