Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
Abstract Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that drive the spontaneous symmetry breaking...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-09-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00845-0 |