Comparative fundamental theoretical study of perovskites: NaNbO3 and SrTiO3
In this comparative ab initio theoretical study, the SIESTA® code is used, through the Density Functional Theory (DFT) to understand the structural and electronic properties of the cubic phase in the equilibrium of the geometry of two complex perovskites: NaNbO3 and SrTiO3. Two base pseudopotentials...
| 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/6324 |
| Acceso en línea: | https://repository.uaeh.edu.mx/revistas/index.php/icbi/article/view/6324 |
| Access Level: | acceso abierto |
| Palabra clave: | SIESTA DFT perovskites NaNbO3 SrTiO3. GGA LDA band structures density of states perovskitas estructura de bandas densidad de estados |
| Sumario: | In this comparative ab initio theoretical study, the SIESTA® code is used, through the Density Functional Theory (DFT) to understand the structural and electronic properties of the cubic phase in the equilibrium of the geometry of two complex perovskites: NaNbO3 and SrTiO3. Two base pseudopotentials are used: Generalized Gradient Approximation (GGA) by the authors Perdew-Burke-Ernzerhof, and Local Density Approximation (LDA) by Ceperley-Alder. The network parameters obtained for NaNbO3 are a0 = 3,900 and 4,040 Å with a precision of 98.86 and 97.6%. For SrTiO3, network parameters of a0 = 3,969 and 3,811 Å were obtained with a precision of 92.8 and 97.6% respectively for each pseudopotential. It is shown that the behavior of both band structures has a particular indirect electronic transition with non-polarized spin, with a bandwidth of ∼1.28 eV for NaNbO3 and ∼2.0 eV for SrTiO3 with the exchange-correlation potential LDA and an argumentative band structure for the reliable application of these materials in cubic phase for opto-electronic devices. |
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