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Falkowski, Max ; Künneth, Christopher ; Materlik, Robin ; Kersch, Alfred:
Unexpectedly large energy variations from dopant interactions in ferroelectric HfO₂ from high-throughput ab initio calculations.
In: npj Computational Materials.
Bd. 4
(2018)
Heft 1
.
- 73.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-018-0133-4
Abstract
Insight into the origin of process-related properties like small-scale inhomogeneities is key for material optimization. Here, we analyze DFT calculations of randomly doped HfO2 structures with Si, La, and VO and relate them to the kind of production process. Total energies of the relevant ferroelectric Pbc21 phase are compared with the competing crystallographic phases under the influence of the arising local inhomogeneities in a coarse-grained approach. The interaction among dopants adds to the statistical effect from the random positioning of the dopants. In anneals after atomic layer or chemical solution deposition processes, which are short compared to ceramic process tempering, the large energy variations remain because the dopants do not diffuse. Since the energy difference is the criterion for the phase stability, the large variation suggests the possibility of nanoregions and diffuse phase transitions because these local doping effects may move the system over the paraelectric-ferroelectric phase boundary.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten > Fakultät für Ingenieurwissenschaften > Juniorprofessur Computational Materials Science > Juniorprofessur Computational Materials Science - Juniorprof. Dr. Christopher Künneth |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften |
| Eingestellt am: | 05 Mai 2023 08:51 |
| Letzte Änderung: | 05 Mai 2023 08:51 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/76157 |