Ab initio investigation of phase change materials : structural, electronic and kinetic properties

TL;DRAbstract

Phase change materials (PCMs) possess a peculiar combination of properties. They are capable of switching rapidly and reversibly between the amorphous and the crystalline phase at high temperature. However, the two phases are thermally very stable at room temperature. The pronounced optical and electrical contrast between these phases has enabled the development of data storage and memory technology based on PCMs. The investigation of PCMs is not only driven by the demands of industry, but also by the fundamental questions underlying these fascinating materials, which have drawn the attention of scientists and engineers during the past few decades. This thesis aims at providing an in-depth understanding of various aspects of PCMs at the atomic level by employing quantum mechanical simulations: density functional theory (DFT) and DFT based ab initio molecular dynamics (AIMD). The two methods are known as powerful tools in simulating real materials. After an introduction to PCMs and a re

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