Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations
Identifying the forces that drive a temperature-induced phase transition is always challenging in the prospect of the first-principles methods. Herein, we perform a first-principles study of the temperature effects on structural, energetic, electronic, and vibrational properties of four BaTiO3 polym...
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| Principais autores: | , , , , , |
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| Formato: | article |
| Idioma: | English |
| Publicado em: |
Wiley
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| Endereço do item: | https://repositorio.ufrn.br/handle/123456789/43761 |
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