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The functional properties of ferroelectrics are governed by domain walls and their mobility. Recent studies reveal exotic properties like drastic domain wall acceleration and the effect of transient negative capacitance under an ultrafast field application as an intrinsic property of ferroelectrics. In this work, we will study how domain wall mobility is modified by the presence of an open interface and finite thickness of the ferroelectric film. We will use first-principal-based molecular dynamic simulations to investigate the impact of film thickness on domain wall dynamics. To do so, a microscopic analysis of local dipoles dynamics will be done, including statistical data analysis and its visualization. You will be supported in running molecular dynamics simulations and Python programming. During the project, you will gain knowledge about ferroelectric and statistical data analysis. See the literature to get insight into the topic [1] and investigate various domain walls using first-principle-based molecular dynamics [2].

Contact: Prof. Dr. Anna Grünebohm

Despite of critical importance of phase transitions (PTs) in ferroelectrics, the process of PT remain unclear hitherto. Recent studies demonstrated PT with coexisting paraelectric and ferroelectric phases. In the framework of this project we will shed some light on the question of paraelectric-ferroelectric PT using molecular dynamic simulations. Python will be used as a main tool for output data analysis and results visualization.

Contact: Prof. Dr. Anna Grünebohm