A-site dependent metastable polar phases from polarization compatible octahedral rotations in perovskite AZrO3 (A = Ca, Sr)
Abstract We investigate the electronic structures and ferroelectric properties of perovskite CaZrO3 and SrZrO3 using first-principles density functional theory. Both materials are in the non-polar Pnma space group with $$a^-b^+a^-$$ octahedral rotation pattern. However, in the absence of the octahed...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
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Nature Portfolio
2026-01-01
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| Serie: | Scientific Reports |
| Accesso online: | https://doi.org/10.1038/s41598-025-32532-7 |
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