Stability of the wurtzite-type structure under high pressure: GaN and InN

Ueno, Masaki; Yoshida, Minoru; Onodera, Akifumi; Shimomura, Osamu; Takemura, Keiji

doi:10.1103/physrevb.49.14

Cited by 668 publications

(157 citation statements)

References 32 publications

Supporting

Mentioning

111

Contrasting

Unclassified

Order By: Relevance

“…As shown in Table 3, while our obtained the phase transition pressure value, showing quantitative deviation from the experimental value of 52.2 ± 3.0 [27] and theoretical values of 44.80 [2], 45.00 [5] and 40.00 [43], is comparable to that of other DFT within GGA and LDA calculation founded as 32.40 [3], 31.00 [6], and 33.7 [33], respectively.…”

Section: Structural Parameterssupporting

confidence: 72%

“…When focus on the previous studies to understand of the phase transition mechanism, were observed that in order to estimate the transition pressure, they have calculated the enthalpy energy of the possible phases for GaN material. Ueno et al [27] experimentally have shown that stability of the B4 structure of GaN and InN by x-ray diffraction method and is observed the transition pressure as 52.2 GPa.…”

Section: Structural Parametersmentioning

confidence: 99%

See 1 more Smart Citation

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

View full text Add to dashboard Cite

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

show abstract

Section: Structural Parameterssupporting

confidence: 72%

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

View full text Add to dashboard Cite

show abstract

“…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%

“…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)). GaN can also be synthesized in the nanocrystalline form, either as nanowires or as quantum dots (Jorgensen et al, 2003;Liu et al, 2003;Zhou et al, 2005).…”

Section: Properties Structures and Applications Of Ganmentioning

confidence: 97%

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Song¹

2011

Nanowires - Fundamental Research

View full text Add to dashboard Cite

“…This seems to indicate an absence of burst nucleation of dislocations, twinning, and cracking. 27,28 InN has been reported experimentally to show a wurtzite-to-NaCl transition around 12.1 GPa at RT, 29 whereas the transition pressure has been predicted theoretically to be ≈16 GPa. 30 These pressures are close to or slightly higher than those in the indentation experiments in the present study and, indeed, no indication for a phase transition was detected in the P-h curves.…”

Section: B Hardness and Young's Modulus Determination By Nano-indentmentioning

confidence: 99%

Elastic properties of indium nitrides grown on sapphire substrates determined by nano-indentation: In comparison with other nitrides

et al. 2015

View full text Add to dashboard Cite

The hardness of wurtzite indium nitride (α-InN) films of 0.5 to 4 μm in thickness was measured by the nano-indentation method at room temperature. After investigation of crystalline quality by x-ray diffraction, the hardness and Young’s modulus were determined to be 8.8 ± 0.4 and 184 ± 5 GPa, respectively, for the In (0001)- and N (0001̄)-growth faces of InN films. The bulk and shear moduli were then derived to be 99 ± 3 and 77 ± 2 GPa, respectively. The Poisson’s ratio was evaluated to be 0.17 ± 0.03. The results were examined comprehensively in comparison with previously reported data of InN as well as those of other nitrides of aluminum nitride and gallium nitride. The underlying physical process determining the moduli and hardness was examined in terms of atomic bonding and dislocation energy of the nitrides and wurtzite zinc oxide.

show abstract

Stability of the wurtzite-type structure under high pressure: GaN and InN

Cited by 668 publications

References 32 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

Novel Pressure-Induced Structural Transformations of Inorganic Nanowires

Elastic properties of indium nitrides grown on sapphire substrates determined by nano-indentation: In comparison with other nitrides

Contact Info

Product

Resources

About