High-pressure structure of gallium nitride: Wurtzite-to-rocksalt phase transition

Xia, Hui; Xia, Qing; Ruoff, Arthur L.

doi:10.1103/physrevb.47.12925

Cited by 182 publications

(125 citation statements)

References 20 publications

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“…The phase transformation can be further evidenced by the depletion of the strong (1 0 0) reflection at the lowest 2 angle and the dominant reflection (1 0 1) of wurtzite phase which coincides with reflection (1 1 1) of the rocksalt phase. We note that the phase transition pressure of 55 GPa is higher than that in most previous studies for bulk GaN (Ueno et al, 1994;Xia et al, 1993) but lower compared to that for nanocrystalline GaN which was found to be around 60 GPa (Jorgensen et al, 2003). Size and morphology dependent enhancement of transition pressures have been observed in other nanostructured materials (Dong & Song, 2009).…”

Section: Gan Nanowires Upon Compressioncontrasting

confidence: 41%

“…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: 93%

“…For instance, Perlin et al identified such phase transformation at 47 GPa using Raman scattering and X-ray absorption spectroscopy (Perlin et al, 1992). By synchrotron energy-dispersive X-ray diffraction, Xia et al reported the first observation of rocksalt phase at an onset pressure of 37 GPa (Xia et al, 1993). Additional later studies confirmed that GaN with different forms all underwent the wurtzite to rocksalt transformation on compression, however, with large discrepancies in transition pressures (e.g., 42-54 GPa for experimental results (Halsall et al, 2004;Perlin et al, 1992;Ueno et al, 1994) and 37-55 GPa for some theoretical studies (AbuJafar et al, 2000;Cai & Chen, 2007;Mujica et al, 2003;Munoz & Kunc, 1991;Pandey et al, 1996;Serrano et al, 2000)).…”

Section: Properties Structures and Applications Of Ganmentioning

confidence: 99%

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Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Song¹

2011

Nanowires - Fundamental Research

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Section: Gan Nanowires Upon Compressioncontrasting

confidence: 41%

Section: Properties Structures and Applications Of Ganmentioning

confidence: 93%

Section: Properties Structures and Applications Of Ganmentioning

confidence: 99%

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Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Song¹

2011

Nanowires - Fundamental Research

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“…(Greene, Luo, Ruoff, Trail, and DiSalvo, 1994 Observations: The NaCl phase does not transform back into wur after depressurization (Xia et al, 1993c). For each of the three compounds, the low-pressure wur phase undergoes a transition to a NaCl phase as pressure is increased (Vollstä dt et al, 1990;Perlin et al, 1992Perlin et al, , 1993Xia et al, 1993aXia et al, , 1993cXia et al, , 1994Uena et al, 1994;Uehara et al, 1997). Firstprinciples calculations indicate that the high-pressure NaCl phases are semiconducting with an indirect energy gap (Serrano et al, 2000).…”

Section: Aln Gan and Innmentioning

confidence: 99%

High-pressure phases of group-IV, III–V, and II–VI compounds

et al. 2003

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Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA-VA and IIB-VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data. CONTENTS

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“…Xia et al [31] researched the high pressure structure of GaN and determined the phase transition at about 37.00 GPa from wurtzite to rocksalt structures. The previous theoretically studies are calculated the phase transformation pressures from B4 to B1 structure as 32.…”

Section: Structural Parametersmentioning

confidence: 99%

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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High-pressure structure of gallium nitride: Wurtzite-to-rocksalt phase transition

Cited by 182 publications

References 20 publications

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

High-pressure phases of group-IV, III–V, and II–VI compounds

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

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