Structural and electronic properties of group-III nitrides

Vogel, Dirk; Krüger, Peter; Pollmann, J.

doi:10.1103/physrevb.55.12836

Cited by 177 publications

(105 citation statements)

References 21 publications

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“…As can be seen, the obtained lattice constants for binaries are in reasonable agreement with the experimental data [18,19]. It is found out that the calculated bulk modulus and its pressure derivative for BN is 3.5% and 0.49% smaller, respectively, than the experimental value [20].…”

Section: Structural Parameterssupporting

confidence: 76%

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

Djoudi

Lachebi²,

Merabet³

et al. 2012

Acta Phys. Pol. A

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The structural and electronic properties of the BxGa1−xN, BxAl1−xN, AlxGa1−xN and BxAlyGa1−x−yN compounds were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation. We have compared the Al and B compositions dependence on the ground state properties: lattice parameters, bulk moduli and their pressure derivative, and band gap energies. The lattice parameters are found to change linearly for AlxGa1−xN, exhibit a downward bowing for both BxAl1−xN and BxGa1−xN, and has a very small deviation when Al is added and a large deviation when B is incorporated for BxAlyGa1−x−yN. The calculated band gap variation for the ternaries shows that the BxGa1−xN has a phase transition from direct-gap to indirect-gap for high boron contents (x > 0.75). As for BxAl1−xN, a direct-gap is found in the boron content range 0.07 < x < 0.83. For AlxGa1−xN and BxAlyGa1−x−yN compounds, they have been found to be direct-gap materials. The results show that the BxGa1−xN, BxAl1−xN, AlxGa1−xN and BxAlyGa1−x−yN materials may well be useful for optoelectronic applications.

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Section: Structural Parameterssupporting

confidence: 76%

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

Djoudi

Lachebi²,

Merabet³

et al. 2012

Acta Phys. Pol. A

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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). Besides, the lowest valance band of rocksalt B1 placed between -17.34 eV and -12.642 eV.…”

Section: Electronic Propertiescontrasting

confidence: 51%

Ab-<i>initio</i> 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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“…In ScN the scandium atom donates 13 This was for example realised by Vogl et al who therefore suggested to use SIC-LDA pseudopotentials in regular LDA calculations for the solid [68,72,73]. While this idea is appealing, using a different exchange-correlation functionals for the pseudopotential than for the solid has to be taken with care.…”

Section: 3mentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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Structural and electronic properties of group-III nitrides

Cited by 177 publications

References 21 publications

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

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

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

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Structural and electronic properties of group-III nitrides

Cited by 177 publications

References 21 publications

First-Principles Investigation of Structural and Electronic Properties of the BxGa1-xN, BxAl1-xN, AlxGa1-xN and BxAlyGa1-x-yN Compounds

First-Principles Investigation of Structural and Electronic Properties of the BxGa1-xN, BxAl1-xN, AlxGa1-xN and BxAlyGa1-x-yN Compounds

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

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Contact Info

Product

Resources

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First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds