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| 001 | 903349 | ||
| 005 | 20220103172040.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevLett.127.087602 |2 doi |
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| 100 | 1 | _ | |a Rushchanskii, Konstantin |0 P:(DE-Juel1)130926 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a Ordering of Oxygen Vacancies and Related Ferroelectric Properties in HfO 2 − δ |
| 260 | _ | _ | |a College Park, Md. |c 2021 |b APS |
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| 520 | _ | _ | |a Using density functional theory combined with an evolutionary algorithm, we investigate ferroelectricity in substoichiometric HfO2−δ with fixed composition δ=0.25. We find that oxygen vacancies tend to cluster in the form of two-dimensional extended defects, revealing several patterns of local relative arrangements within an energy range of 100 meV per Hf atom. Two lowest-energy patterns result in polar monoclinic structures with different transformation properties. The lowest one elastically transforms to the ferroelectric orthorhombic structure via a shear deformation, overcoming an energy barrier, which is more than twice lower than in the stoichiometric hafnia. The second-lowest structure transforms at smaller volumes to a nonpolar tetragonal one. We discuss the experimentally observed wake-up effect, fatigue, and imprint in HfO2-based ferroelectrics in terms of different local ordering of oxygen-vacancy extended defects, which favor specific crystallographic phases. |
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| 773 | _ | _ | |a 10.1103/PhysRevLett.127.087602 |g Vol. 127, no. 8, p. 087602 |0 PERI:(DE-600)1472655-5 |n 8 |p 087602 |t Physical review letters |v 127 |y 2021 |x 0031-9007 |
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