First principles study of the relative stability and the electronic properties of GaN

Arbouche, O.; Belgoumène, B.; Soudini, B.; Driz, M.

doi:10.1016/j.commatsci.2009.09.007

Cited by 38 publications

(31 citation statements)

References 26 publications

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“…Concordantly, the B4 phase of GaN had a direct band gap at Γ − point, which calculated as 1.702 eV, was clearly observed that our band gap result and previous calculations for energy band gap are compared with the theoretical calculation values of 1.88 eV [7] and 1.76 eV [35]. However, our calculated band gap 1.702 eV value were underestimated with comparison with other previous calculations of 2.3 eV [53], 1.9 eV [54], 3.47-3.50 eV [55], and 1.992 eV [56] as shown in Figure 2 a).…”

Section: Electronic Propertiessupporting

confidence: 86%

“…The highest valance band of rocksalt B1 were consisted of with a major contribution of N-2p states. Although, the indirect band gap of the rocksalt B1 phase has been reported from the valance band maximum at the L-point to the conduction band minimum along the X direction [7], we observed the indirect energy band gap from the valance band maximum at the L-point to the conduction band minimum along the Γ direction. Our calculated value of indirect energy band gap for the rocksalt B1 phase was 0.777 eV and it was lower than the previous calculations.…”

contrasting

confidence: 83%

“…Rocksalt B1 fazının en yüksek valans bandı başlıca N-2p durumlarının katkılarından oluşmaktadır. Rocksalt B1 fazının dolaylı (in direkt) band aralığının valans bandının en üst bölgesi L-noktasından iletim bandının en alt bölgesi X yönünde olduğu rapor edilmesine rağmen [7], biz dolaylı (in direkt) band aralığını valans bandının en üst bölgesi L noktasından iletim bandının en alt bölgesi Γ yönünde olduğunun gözlemledik. Rocksalt B1 fazı için bizim hesapladığımız dolaylı (in direkt) band aralığı değeri 0.777 eV'dir ve önceki çalışmalardan daha düşüktür.…”

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Ab-initio Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Soykan

2017

SDÜ Fen Bil Enst Der

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Ab-initio total energy calculations have been performed utilizing the Density Functional Theory (DFT) inside the generalized gradient approximation (GGA) parameterized by Perdew-Burke-Ernzerhof (PBE). Interactions of the ions and electrons with each other's was characterized via PAW potential within the valance electron configurations Ga-4s 2 4p 1 and N-2p 2 2p 3 to investigate the physical properties in the rocksalt B1 and wurtzite B4 phases. The equilibrium transition pressure (Pt) from B4 to B1 was estimated at about 33.66 GPa by using the common tangent construction. The DFT calculations indicate that the upper bands of wurtzite B4 between -0.256 eV and the Fermi level were mostly owing to N-p states. The lowest conduction bands were consisted of a mixture of N-s and Ga-s states. The valance band maximum and the conduction band minimum occured at the Γ symmetry point. Concordantly, B4 phase of GaN had a direct band gap at Γ-point, which calculated as 1.702 eV. The highest valance band of rocksalt B1 were consisted of with a major contribution of N-2p states. Although, the indirect band gap of the rocksalt B1 phase has been reported from the valance band maximum at the L-point to the conduction band minimum along the X direction [7], we observed the indirect energy band gap from the valance band maximum at the L-point to the conduction band minimum along the Γ direction. Our calculated value of indirect energy band gap for the rocksalt B1 phase was 0.777 eV and it was lower than the previous calculations. GPa olarak hesaplanmıştır. DFT hesapları wurtzite B4'ün en üst bandlarının -0.256 eV ile Fermi seviyesi arasında çoğunlukla N-p durumlarına bağlı olduğunu ortaya koymaktadır. En düşük iletim bandı N-s ve Ga-s durumlarının bir karışımından oluşmaktadır. Valans bandının maksimumu ve iletim bandının minimumu Γ simetri noktasında meydana gelmektedir. Buna paralel olarak, GaN'ün B4 fazı Γ noktasında 1.702 eV olarak hesaplanan bir dolaysız (direkt) band aralığına sahiptir. Rocksalt B1 fazının en yüksek valans bandı başlıca N-2p durumlarının katkılarından oluşmaktadır. Rocksalt B1 fazının dolaylı (in direkt) band aralığının valans bandının en üst bölgesi L-noktasından iletim bandının en alt bölgesi X yönünde olduğu rapor edilmesine rağmen [7], biz dolaylı (in direkt) band aralığını valans bandının en üst bölgesi L noktasından iletim bandının en alt bölgesi Γ yönünde olduğunun gözlemledik. Rocksalt B1 fazı için bizim hesapladığımız dolaylı (in direkt) band aralığı değeri 0.777 eV'dir ve önceki çalışmalardan daha düşüktür. Galyum

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Section: Electronic Propertiessupporting

confidence: 86%

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confidence: 83%

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Ab-initio Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Soykan

2017

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“…In order to ensure the convergence of system energy in the level of quasi perfect plane fundamental wave under the permission situation of the hardware resources, K grid is selected as 4 × 4 × 2 and the cutoff energy of the plane wave is 310 eV, and a single-atom convergence precision is 2.0 × 10 −5 eV/atom, and then the internal stress is not more than 0.1 GPa [9].…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical Study on the Optical and Electrical Properties of AlxGa1-xN Crystals

Wang¹,

Jing²,

Zhu³

et al. 2013

JMP

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By making use of the density functional theory (DFT) of the first principles and generalized gradient approximation method, the electronic structures and properties of ideal GaN and Al x Ga 1−x N crystals (x = 0.25, 0.5, 0.75) have been calculated and analyzed, and the influence of the doping quantity of x on the characteristics of Al x Ga 1−x N has been studied. The calculation results show that optical band gap of Al x Ga 1−x N crystal is widened that the E g of Al x Ga 1−x N can be adjusted by the x, and the absorption spectrum shifts to high-energy direction with the increase of the x, and then the Fermi energy moves to the top of valence band slightly which leads to that conductivity weakened after mixed with the Al. At the same time, the variation trends of complex dielectric function, absorption spectrum and transitivity have been made clear, and the results show that Al x Ga 1−x N compounds can achieve the theoretical design of photoelectric performance. In a word, Al x Ga 1−x N crystals are potential semiconductors with very remarkable photoelectric properties, which can be applied in the development of the diversified GaN devices.

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“…Los cambios de volumen debido al efecto de la presión fueron obtenidos a través de la expresión [35] …”

Section: Detalles Computacionalesunclassified

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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First principles study of the relative stability and the electronic properties of GaN

Cited by 38 publications

References 26 publications

Ab-<i>initio</i> Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Ab-<i>initio</i> Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Theoretical Study on the Optical and Electrical Properties of Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>N Crystals

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

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First principles study of the relative stability and the electronic properties of GaN

Cited by 38 publications

References 26 publications

Ab-<i>initio</i> Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Ab-<i>initio</i> Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Theoretical Study on the Optical and Electrical Properties of Al&lt;sub&gt;&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;Ga&lt;sub&gt;1-&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;N Crystals

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

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Theoretical Study on the Optical and Electrical Properties of Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>N Crystals