First-principles study of the structural and electronic properties of III-phosphides

Ahmed, Rashid; Fazal‐e‐Aleem,; Hashemifar, S. Javad; Akbarzadeh, Hadi

doi:10.1016/j.physb.2007.10.342

Cited by 117 publications

(53 citation statements)

References 48 publications

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“…The present value of the cohesive energy is in good agreement with the experimental and other calculations [16,18,19] as shown in Table 2. Fig.…”

Section: The Electronic and Structural Propertiessupporting

confidence: 91%

“…For the bulk modulus, the accuracy is about 0.2 %. Table 2 shows that the calculated value of is in fair agreement with the previous computational [4,19] and experimental [18] results. To visualize the nature of the bond character and to explain the charge transfer and the bonding properties of zb-AlP, we calculate the total charge density.…”

Section: The Electronic and Structural Propertiessupporting

confidence: 85%

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Electronic Structure of AlP Under Pressure Using Semiempirical Method

Jappor¹,

Abdulsattar²,

Abdul-Lettif³

2010

Open Cond Matt Phy J

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Abstract:The effect of pressure on the structural and electronic parameters of zinc-blende aluminum phosphide crystal has been investigated using the large unit cell within the framework of complete neglect of differential overlap and the linear combination of atomic orbital approximation. Cohesive energy, indirect band gap, valence bandwidth, conduction bandwidth, bulk modulus, and valence charge distribution are all obtained. The calculations show a good agreement of lattice constant, cohesive energy, valence bandwidth, and bulk modulus with the experimental data. The calculated band gap is twice the experimental value. This high value of the band gap is expected in Hartree-Fock method. The effect of pressure on the aforementioned properties is investigated. It is found that the indirect band gap, valence bandwidth, bulk modulus and cohesive energy increase with increasing pressure, while the conduction bandwidth decreases. The maximum value of pressure is taken to be 9 GPa, because beyond this value, the phase of AlP transforms from zinc blende phase to nickel arsenic phase. 71.15. Ap, 71.15. Nc, 64.10.+h. PACS

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“…The present value of the cohesive energy is in good agreement with the experimental and other calculations [16,18,19] as shown in Table 2. Fig.…”

Section: The Electronic and Structural Propertiessupporting

confidence: 91%

Section: The Electronic and Structural Propertiessupporting

confidence: 85%

Electronic Structure of AlP Under Pressure Using Semiempirical Method

Jappor¹,

Abdulsattar²,

Abdul-Lettif³

2010

Open Cond Matt Phy J

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“…Moreover, the "over-binding effect" of LDA potential reported in other calculations [18][19][20][21][22] is also shown in our calculations, the lattice constants calculated with LDA-CAPZ potential is slightly smaller that the results of GGA-PBE potential. Note: a An approximate value of first-principle calculation with GGA-PBE potential under 0 GPa in Ref.…”

Section: Computational Methodologysupporting

confidence: 85%

Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure

Peng²,

Zhao³

et al. 2016

Proceedings of the 6th International Conference on Electronic, Mechanical, Information and Management Society

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“…Inspired by the technological significance of these compounds, III-III-phosphides alloys (Al x In 1x P, Al x Ga 1x P, In x Ga 1x P, B x Ga 1x P and B x In 1x P alloys) have been arousing more and more attention from scholars, both in theory and experiment. [10][11][12][20][21][22][23] F. El Haj Hassan et al 22 have reported the electronic properties of boron ternary compounds including BN x P 1x , BN x As 1x and BP x As 1-x performing by FP-LAPW (full potential-linearized augmented plane wave) method. Although Said Lakel et al 9 have analysed the optical and electronic properties of B x Al 1-x P alloys using the first-principle calculations, there is no systematical analysis on the mechanical properties of B x Al 1-x P alloys in existing works.…”

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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First-principles study of the structural and electronic properties of III-phosphides

Cited by 117 publications

References 48 publications

Electronic Structure of AlP Under Pressure Using Semiempirical Method

Electronic Structure of AlP Under Pressure Using Semiempirical Method

Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure

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

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