Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 63: Computational Materials Modelling - Electronic Structure of Complex Materials
MM 63.2: Talk
Thursday, March 19, 2020, 17:45–18:00, IFW A
First-principles investigation of the electromechanical response properties of ferroelectric HfO2 — •Sangita Dutta1,2 and Jorge Iniguez1,2 — 1Luxembourg Institute of Science and Technology, Luxembourg — 2University of Luxembourg, Luxembourg
Over the past few years, hafnia (HfO2) has been attracting attention due to its newly discovered ferroelectric behaviour [1]. This compound is a promising candidate for a variety applications ranging from ferroelectric memories to energy storage [2]. Interestingly, we note that, in spite of the very intense research focus on hafnia, a detailed understanding of response properties of ferroelectric hafnia is still missing in literature. In this present study, we compute the dielectric and piezeoelectric responses of hafnia using first-principles density functional theory. More specifically, we work with the usual ferroelectric phase of hafnia (space group Pca21), and also investigate the variation of the electromechanical responses as a function of substitutional isovalent doping (i.e., Si, C, and other species replacing Hf atoms). In this talk, I will discuss our results and their implications for the optimization of the intrinsic response properties of ferroelectric hafnia.
Funded by the Luxembourg National Research Fund (PRIDE/15/10935404)
[1] T. S. Böscke, J. Muller, D. Bräuhaus, U. Schröder and U. Böttger.App. Phys. Lett. 99 (2011) [2] J. Muller, P. Polakowski, S. Muller and T. Mikolajick, ECS J.Solid State Sci.Technol. 4, N30-N35 (2015)