Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations
Abstract Group I niobates (KNbO3 and NaNbO3) are promising lead-free alternatives for high-performance energy storage applications. Despite their potential, their complex phase transitions arising from temperature-dependent phonon softening and anharmonic effects on dielectric properties remain poor...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01110-8 |