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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

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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Biografía del autor/a

Diego Alejandro Rasero Causil

Magister en Ciencias Físicas, Facultad de Ciencias Exactas y Naturales, Universidad Surcolombiana, Neiva, Huila-Colombia

Tatiana Sofia Miranda Saenz

Físico, Departamento de Física y Electrónica, Universidad de Córdoba, Montería, Córdoba-Colombia

César Ortega López

Doctor en Ciencias Fisicas, Departamento de Física y Electrónica, Universidad de Córdoba, Montería, Córdoba-Colombia.


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