Structural Optimization of the Perovskite of Strontium Zirconate: A Study from First Principles
In this work a theoretical study was carried out on the first principles of the structure of strontium zirconate (SrZrO3) type perovskite, which crystallizes in a cubic cell with 5 atoms, specifically 1 Sr atom distributed in the vertices, 3 O atoms in the faces and 1 Zr atom in the center. In the f...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2019 |
| 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/4939 |
| Acceso en línea: | https://repository.uaeh.edu.mx/revistas/index.php/icbi/article/view/4939 |
| Access Level: | acceso abierto |
| Palabra clave: | Perovskite Pseudopotential DFT Perovskita Pseudopotencial |
| Sumario: | In this work a theoretical study was carried out on the first principles of the structure of strontium zirconate (SrZrO3) type perovskite, which crystallizes in a cubic cell with 5 atoms, specifically 1 Sr atom distributed in the vertices, 3 O atoms in the faces and 1 Zr atom in the center. In the first part of the study, optimization of parameters or an ultra-soft pseudopotential Perdew-Burke-Ernzerhof (PBE) type in Quantum Espresso® code based on Density Functional Theory (DFT). In particular, a series of self-consistent calculations were performed varying the size of the wave function and as the number of high symmetry points in a Monkhorst-Pack grid. Subsequently, a structural optimization was carried out by varying atomic positions and the lattice parameter of the SrZrO3 structure; the band plot and the electronic state density for a Γ, X, R, M, Γ path were obtained. The results obtained show that by means of the lattice parameter that was obtained from simulations of this type of study, structural properties can be obtained with an accuracy of 98.4%. |
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