First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)

Arbouche, O.; Belgoumène, B.; Soudini, B.; Azzaz, Y.; Bendaoud, H.; Amara, Kadda

doi:10.1016/j.commatsci.2009.10.009

Cited by 60 publications

(34 citation statements)

References 33 publications

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“…The ZB-RS phase transition of InP is found to occur at 9.3 GPa pressure with a volume collapse of 16.4 %, indicating that the ZB phase is more compressible than the RS phase. Our calculated results of phase transition are compared with other experimental results of 9.5 GPa by Menoni et al [ [15,16,[40][41][42][43] as shown in Table 2. We find that our results are closer to the experimental data than other theoretical results.…”

Section: Phase Transition and Elastic Propertiessupporting

confidence: 51%

“…The phase stability of group III phosphide has been studied by Arbouche et al [15], who have found the phase transition of InP occurring at about 7.35 GPa pressure. Branicio et al [16] have studied the high-pressure phases of InP and found the phase transition from ZB to RS occurring at 10.2 GPa pressure.…”

Section: Introductionmentioning

confidence: 99%

“…a Ref[14], b Ref[32], c Ref[40], d Ref[15], e Ref[41], f Ref[42], g Ref[43], h Ref[44] First principle study on pressure-induced electronic structure and elastic properties of……”

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confidence: 99%

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First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

et al. 2015

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The structural, elastic and electronic properties of indium phosphide in zinc-blende and rock-salt structure under various pressures are studied using the first principle calculation based on the density functional theory with modified Becke-Johnson potential. The pressure-induced structural phase transition from zinc blende to rock salt is observed at 9.3 GPa pressure with 16.4 % volume collapse, indicating that zinc-blende structure is more compressible as compared to rock-salt structure. The elastic constants and elastic parameters such as Zener anisotropic factor, Kleinmann parameter, Poisson's ratio, isotropic shear modulus, Young's modulus and Debye's temperature under different pressures are obtained and show a linear relation with pressure. The electronic band structures at different pressures are investigated using the total and partial density of states. The calculated results are found to be in good agreement with other theoretical and experimental results.

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Section: Phase Transition and Elastic Propertiessupporting

confidence: 51%

Section: Introductionmentioning

confidence: 99%

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First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

et al. 2015

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“…The elastic constants of BP has been acquired by Wettling et al 13 using the Brillouin scattering measurement while III-P semiconductors have been investigated by Herrera-Cabrera et al, 14 Rodríguez-Hernández et al 15,16 and Wang et al 17 to get the elastic constants through performing the ab initio pseudo-potential. O. Arbouche et al 18 have studied the structural properties and phase stability of III-phosphide which crystallize in the zinc-blende, NaCl, sc16, NiAs, cmcm, CsCl, d-β-tin, Imm2, and Immm structures. They found that the most stable structure is zinc-blende phase at ambient conditions, which concur with experiment results.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on mechanical and elastic properties of BxAl1-xP alloys

Zhang

Zhao

et al. 2017

AIP Advances

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Based on density functional theory calculations, systematic calculations of the structural properties, elastic anisotropy and mechanical properties of boron alloying aluminum phosphide (BxAl1-xP) ternary mixed crystal have been presented. The results of the lattice parameters, band gaps, elastic constants and elastic modulus accord with the experimental and others published data well. The band structure which is described by CASTEP method indicates they are direct gap semiconductors for the composition x = 0.25, 0.50 and 0.75. Beyond that, we studied the Debye temperatures together with the acoustic velocities for all the BxAl1-xP alloys using the obtained elastic modulus. Finally, we depicted the three dimensional surface constructions to explain the elastic anisotropy using several calculated different anisotropic indexes in our work.

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“…Over the past few years, there have been increasing interests in the study of group III-V compounds, due to their interesting properties for applications. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] Boron phosphide (BP) has a very high thermal conductivity, a significant hardness, and an indirect band-gap. 21 Because of these properties, BP is useful in high temperature electronics applications and electro-optical devices in the short-wavelength range of the visible spectrum.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

Ejembi

Nwigboji

Franklin

et al. 2014

Journal of Applied Physics

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We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a = 4.5383 Å, is in excellent agreement with the experimental value of 2.02 ± 0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

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First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)

Cited by 60 publications

References 33 publications

First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

First-principles study on mechanical and elastic properties of BxAl1-xP alloys

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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