Transiciones de Fase Inducidas por Presión en los Compuestos GaN, InN y AlN / Phase Transitions Induced by Pressure in the Compounds GaN, InN and AlN

Diego Alejandro Rasero Causil, Tatiana Sofia Miranda Saenz, César Ortega López

Resumen


Realizamos un estudio de las transiciones de fase estructurales de los nitruros III-V GaN, InN y AlN empleando el método de ondas planas aumentadas y linealizadas en la formulación de potencial completo (FP:LAPW) dentro del marco de la teoría del funcional de la densidad (DFT). Para el potencial de correlación- intercambio se utilizó la aproximación de gradiente generalizado (GGA) con la parametrización de Perdew-Burke-Ernzerhof (PBE). Reportamos valores de los parámetros de red a, c/a y u, volumen, energía y módulo de volumen, presiones de transición y cambio de volumen en las transiciones de fase wurtzita–rocksalt (WZ–RS) y wurtzita–zincblenda (WZ–ZB). Nuestros resultados muestran un buen acuerdo con otros reportes experimentales y teóricos e indican que la fase más estable es la WZ siguiéndole la ZB y RS, y que las transiciones de fase estudiadas corresponden a transiciones de fase de primer orden.

 

 


Palabras clave


Transiciones de fase; nitruros III-V; Teoría del funcional densidad; Aproximación de gradiente generalizado; presión de transición; Zincblenda; Wurtzita; Rocksalt.

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DOI: https://doi.org/10.19053/01217488.v8.n1.2017.4361

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