Theoretical study of BN, BP, and BAs at high pressures

Wentzcovitch, Renata M.; Cohen, Marvin L.; Lam, Pui K.

doi:10.1103/physrevb.36.6058

Cited by 227 publications

(93 citation statements)

References 28 publications

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“…From the Van Vechten and Phillips scale of ionicity, 5 boron is said to be more electronegative than arsenide. Some theoretical studies 4,6 suggested that BAs shows the feature of inverse roles between the cation and anion. These studies explained that B plays the role of anion in BAs.…”

Section: Introductionmentioning

confidence: 99%

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Nwigboji

Malozovsky

Franklin³

et al. 2016

Journal of Applied Physics

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We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

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Section: Introductionmentioning

confidence: 99%

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Nwigboji

Malozovsky

Franklin³

et al. 2016

Journal of Applied Physics

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“…These include methods based on the dielectric two-band model [6], semi-empirical tight-binding method [7,8] semi-empirical pseudo-potential method [9,10], ab initio pseudo-potential method [11][12][13][14][15][16][17][18][19][20][21][22] and full potential linearized augmented plane wave (FP-LAPW) method [23,24]. To our knowledge, there is no theoretical investigation of B x In 1−x N alloy.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Cubic B_xIn_1-xN Ternary Alloys

Abdiche¹,

Abid²,

Riane³

et al. 2010

Acta Phys. Pol. A

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We present first principles calculations of the structural and electronic properties of zinc blende BN, InN and their ternary alloy B x In 1−x N for concentrations x = 0.25, 0.5, 0.75. The computational method used is based on the full potential linearized augmented plane wave. The exchange and correlation energy is described in the local density approximation and generalized gradient approximation. We have studied the structural and electronic properties. First, the lattice constants a 0 , bulk modulus B, pressure derivative B for zinc blende BN, InN, and B x In 1−x N solid solutions were carried out. Thereafter, the band gap energies and the densities of states of binary compounds and the ternary alloy B x In 1−x N were investigated. Results obtained and compared with available experimental and theoretical values show a reasonable agreement.

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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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Theoretical study of BN, BP, and BAs at high pressures

Cited by 227 publications

References 28 publications

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

First-Principles Study of Cubic B_xIn_1-xN Ternary Alloys

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

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Theoretical study of BN, BP, and BAs at high pressures

Cited by 227 publications

References 28 publications

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

First-Principles Study of Cubic BxIn1-xN Ternary Alloys

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

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Product

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First-Principles Study of Cubic B_xIn_1-xN Ternary Alloys