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Progress in Computational Understanding of Ferroelectric Mechanisms in HfO$_2$
- Source :
- npj Computational Materials 10, 188 (2024)
- Publication Year :
- 2024
-
Abstract
- Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly simple chemical composition, the ferroelectric physics supported by HfO$_2$ is remarkably complex, arguably rivaling that of perovskite ferroelectrics. Computational investigations, especially those utilizing first-principles density functional theory (DFT), have significantly advanced our understanding of the nature of ferroelectricity in these thin films. In this review, we provide an in-depth discussion of the computational efforts to understand ferroelectric hafnia, comparing various metastable polar phases and examining the critical factors necessary for their stabilization. The intricate nature of HfO$_2$ is intimately related to the complex interplay among diverse structural polymorphs, dopants and their charge-compensating oxygen vacancies, and unconventional switching mechanisms of domains and domain walls, which can sometimes yield conflicting theoretical predictions and theoretical-experimental discrepancies. We also discuss opportunities enabled by machine-learning-assisted molecular dynamics and phase-field simulations to go beyond DFT modeling, probing the dynamical properties of ferroelectric HfO$_2$ and tackling pressing issues such as high coercive fields.
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- npj Computational Materials 10, 188 (2024)
- Publication Type :
- Report
- Accession number :
- edsarx.2405.03558
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1038/s41524-024-01352-0