Estudio teórico fundamental comparativo de perovskitas: NaNbO3 y SrTiO3
Resumen
En el presente estudio teórico ab initio comparativo se utiliza el código SIESTA®, mediante la Teoría del Funcional de la Densidad (DFT) para comprender las propiedades estructurales y electrónicas de la fase cúbica en el equilibrio de la geometría de dos perovskitas complejas: NaNbO3 y SrTiO3. Se emplean dos pseudopotenciales base: Aproximación de Gradiente Generalizado (GGA) por los autores Perdew-Burke-Ernzerhof, y Aproximación de Densidad Local (LDA) por Ceperley-Alder. Los parámetros de red obtenidos para el NaNbO3 son a0= 3.900 y 4.040 Å con una precisión del 98.86 y 97.6%. Para el SrTiO3 se obtuvieron parámetros de red de a0= 3.969 y 3.811 Å con una precisión de 92.8 y 97.6% respectivamente de cada pseudopotencial. Se demuestra que el comportamiento de ambas estructuras de bandas tiene una transición electrónica indirecta particular con spin no polarizado, con un ancho de banda prohibida de ∼1.28 eV para el NaNbO3 y ∼2.0 eV para el SrTiO3 con el potencial de intercambio-correlación LDA y una estructura de bandas argumentativa de la fiable aplicación de estos materiales en fase cúbica para dispositivos opto-electrónicos.
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