Theoretical study of structural and electronic properties in BaTiO3 and BaZrO3 systems
A theoretical study was carried out on two ABO3 type perovskite minerals, Barium Titanate (BaTiO3) and Barium Zirconate (BaZrO3). The parameters were optimized for a Perdew-Burke-Erszerhof (PBE) pseudopotential of the ultrasoft type, by using the SIESTA code, which is supported by the Density Functi...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2020 |
| País: | México |
| Institución: | UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO |
| Repositorio: | PÄDI Boletín Científico de Ciencias Básicas e Ingeniería del ICBI |
| Idioma: | español |
| OAI Identifier: | oai:repository.uaeh.edu.mx:article/6322 |
| Acceso en línea: | https://repository.uaeh.edu.mx/revistas/index.php/icbi/article/view/6322 |
| Access Level: | acceso abierto |
| Palabra clave: | BaTiO3 BaZrO3 DFT Optimization Pseudopotential Perovskite Optimización Pseudopotencial Perovskita |
| Sumario: | A theoretical study was carried out on two ABO3 type perovskite minerals, Barium Titanate (BaTiO3) and Barium Zirconate (BaZrO3). The parameters were optimized for a Perdew-Burke-Erszerhof (PBE) pseudopotential of the ultrasoft type, by using the SIESTA code, which is supported by the Density Functional Theory (DFT). The structures were then optimized, altering the lattice parameter of both perovskites allowing the most stable (minimum energy) to be determined. For the minimum energy structures of BaTiO3 and BaZrO3, lattice parameters corresponding to 4.104 Å and 4.306 Å respectively were obtained, which differ slightly from those reported experimentally, whose values are 4.004 Å and 4.276 Å, showing that SIESTA allows obtaining approximations higher than 97%, also the band structure showed the indirect behavior in the transition from the valence band to the conduction band for both materials with semiconductor characteristics, having values of 1.64 and 2.77 eV respectively.. |
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