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Vol. 8 Núm. 1 (2017)
Vol 8, Núm. 1 (2017): Enero- Junio

Artículos de investigación / Research papers

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

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

Publicado 2017-05-31

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

Diego Alejandro Rasero Causil
Universidad Surcolombiana

Tatiana Sofia Miranda Saenz
Universidad de Córdoba

César Ortega López
Universidad de Córdoba

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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Archivo(s) complementario(s)

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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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