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The influence of hybrid functional on the simulation of defects in materials

Abstract

The objective of this project is to study the influence of hybrid functional for the exchange correlation term in density functional theory. We will study different kinds of defects, including diluted magnetic semiconductors, nanostructures and other materials. This kind of functional often corrects the band gap problem in semiconductors, what will lead to a correction of the defect levels created in the gap. We expect to get more prices results for formation energies, defect population and also transition levels. (AU)

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