Structural phase transformations of GaN and InN under high pressure

Saib, S.; Bouarissa, N.

doi:10.1016/j.physb.2006.04.023

Cited by 63 publications

(39 citation statements)

References 34 publications

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“…According to Ref. [8,27], the effects of exchange-correlation interaction are treated with the local density approximation (LDA) of the Ceperley-Alder data as parameterized by Perdew-Zunger (CA-PZ) [31]. Moreover, the thermodynamic properties of InN in WZ and RS structures at high pressure and tem-…”

Section: Methodsmentioning

confidence: 99%

Phase transition, and elastic and thermodynamic properties of InN derived from first‐principles and the quasi‐harmonic Debye model

Peng

Han

et al. 2008

Physica Status Solidi (b)

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The transition phase of InN from wurtzite (WZ) structure to rocksalt (RS) structure is investigated via the minimization of the total energy within Local Density Approximation (LDA) based on Density Functional Theory (DFT), the calculated equilibrium volume are in agreement with available experimental value and other calculated data. In the meantime, the thermodynamic properties of different phase under high temperature and high pressure are investigated applying nonempirical Debye model combining with the first principle theory in the quasi‐harmonic approximation. The transition phase from WZ structure to RS structure occurs at the pressure of 10.1 GPa, which agrees well with experimental value. The evaluated equilibrium volume using this model agrees with the value obtained from ab intio and from experiment. The results demonstrate that this method can provide reliable predictions for the temperature and pressure dependence of these quantities such as the equation of state (EOS), the isothermal bulk modulus, the heat capacity, and the thermal expansion in detail. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Methodsmentioning

confidence: 99%

Phase transition, and elastic and thermodynamic properties of InN derived from first‐principles and the quasi‐harmonic Debye model

Peng

Han

et al. 2008

Physica Status Solidi (b)

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“…Este resultado indica que la fase WZ es de mayor estabilidad, siguiendo en orden de estabilidad la ZB y por último la RS. La fase WZ corresponde a la estructura del estado base, resultado que concuerda con los reportes teóricos [35,[37][38][39][40][41][42][43][44] y experimentales [47][48][49][50][51][52][53].…”

Section: Propiedades Estructuralesunclassified

“…La transición ZB-RS se presenta, según el único reporte experimental disponible (Halshal et obtenida en nuestro trabajo para la transición WZ-RS, del 18.95 % se encuentra en el rango de valores reportados experimentalmente [53,71]. Con respecto a otros cálculos teóricos, la concordancia es bastante buena con los resultados de Saib et al [42]. Al comparar con el único reporte teórico disponible [42], se nota que la concordancia es bastante buena.…”

Section: Cálculo De Presiones De Transiciónunclassified

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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

Causil

Saenz²,

López³

2017

Cienc. En Desarro.

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ResumenRealizamos 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. AbstractWe study the structural phase transitions of nitrides III-V GaN, InN and AlN using the method of augmented plane waves and linearized in developing full potential (FP: LAPW) within the framework of functional theory of density (DFT). For the potential correlation-exchange the generalized gradient approximation (GGA) it was used with the parameterization of Perdew-Burke-Ernzerhof (PBE). We reported values of the network parameters a, c/a and u, volume, energy and bulk modulus, transition pressures and volume change in wurtzite phase transitions-rocksalt (WZ-RS) and wurtzite-zincblende (WZ-ZB). Our results show good agreement with other experimental and theoretical reports and indicate that the most stable phase is the WZ following him ZB and RS, and phase transitions studied correspond to phase transitions of the first order.

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“…At ambient condition, GaN crystallizes in a wurtzite (B4) structure with a space group of P6 3 mc (Schulz & Thiemann, 1977). It is well established that GaN transforms to the rocksalt (B1) structure (space group Fm 3 m) at high pressure as suggested by recent theoretical and experimental reports Jorgensen et al, 2003;Munoz & Kunc, 1991;Pandey et al, 1994;Perlin et al, 1992;Saib & Bouarissa, 2007;Ueno et al, 1994;Xia et al, 1993;Xiao et al, 2008). For instance, Perlin et al identified such phase transformation at 47 GPa using Raman scattering and X-ray absorption spectroscopy (Perlin et al, 1992).…”

Section: Properties Structures and Applications Of Ganmentioning

confidence: 99%

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Song¹

2011

Nanowires - Fundamental Research

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Structural phase transformations of GaN and InN under high pressure

Cited by 63 publications

References 34 publications

Phase transition, and elastic and thermodynamic properties of InN derived from first‐principles and the quasi‐harmonic Debye model

Phase transition, and elastic and thermodynamic properties of InN derived from first‐principles and the quasi‐harmonic Debye model

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

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

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