First‐principles study of BNxSb1–x, BPxSb1–x and BAsxSb1–x alloys

Hassan, F. El Haj

doi:10.1002/pssb.200441157

Cited by 36 publications

(7 citation statements)

References 46 publications

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“…This is attributed to the smaller difference between the equilibrium energies of the constituent binary, calculated with LDA. Our phase diagram shows a qualitative behavior similar to other ternary alloys .…”

Section: Resultssupporting

confidence: 76%

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

López‐Pérez

Simon-Olivera

González‐Hernández

et al. 2013

Physica Status Solidi (b)

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Structural, electronic, and thermodynamic properties of Sc1−x Alx As alloys were studied using first‐principles approaches. The calculations are based on full‐potential linearized‐augmented plane wave (FP‐LAPW) method, within density functional theory (DFT). The exchange‐correlation effect is treated by both local‐density approximation (LDA) and generalized‐gradient approximation (GGA). In the latter approach, both Perdew‐Burke–Ernzerhof (PBE) and Engel–Vosko (EV) functionals of the exchange‐correlation energy were used. Given that the binary precursor compounds ScAs and AlAs crystallize in rock‐salt and zinc‐blende, respectively, we made calculations for the ternary alloys in these two phases. The effect of composition x on structural parameters, band‐gap energies, mixing enthalpies, and phase diagrams was analyzed for x=0, 0.25, 0.5, 0.75, 1. The effect of atomic composition on lattice constant, bulk modulus, and band‐gap energy shows nonlinear dependence on composition x. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus and gap‐energy from linear concentration dependence (LCD) were found. We have found a metallic character for rock‐salt Sc1−x Alx As alloys, while the zinc‐blende Sc1−x Alx As alloys are semiconductors. Our results show that the band‐gap undergoes a direct (X→X)’to‐indirect (Γ→X) transition at a given aluminium composition. The physical origin of the band‐gap bowing in zinc‐blende Sc1−x Alx As alloys was investigated. To study the thermodynamic stability of Sc1−x Alx As alloys, a regular‐solution model was used. The calculated excess mixing enthalpy is positive over the entire aluminum composition range. \end Newabstract

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Section: Resultssupporting

confidence: 76%

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

López‐Pérez

Simon-Olivera

González‐Hernández

et al. 2013

Physica Status Solidi (b)

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“…For this purpose, we have calculated the indirect ( → X) and direct ( → ) band gaps of the alloy at various concentrations (table 2). Following our earlier works ( [31][32][33]; [34] and references therein; [35]), calculated band-gap energy values at different concentrations were fitted by a second-order polynomial. The results shown in figure 3 are summarized below: Band gap energy (eV)…”

Section: Band Structuresmentioning

confidence: 99%

Structural, electronic, thermodynamic and optical properties of alkaline earth oxides MgO, SrO and their alloys

Labidi

Ghémid

et al. 2010

Phys. Scr.

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The structural, electronic, optical and thermodynamic properties of Mg1−xSrxO ternary alloys in NaCl structures at various Sr concentrations are presented. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the local density approximation (LDA) and two developed refinements, namely the generalized gradient approximation (GGA) of Perdew et al (1996 Phys. Rev. Lett. 77 3865) for the structural properties and Engel and Vosko (1993 Phys. Rev. B 47 13164) for the band structure calculations. Deviation of the lattice constants from Vegard's law and the bulk modulus from the linear concentration dependence (LCD) were observed for the alloys. The microscopic origins of the gap bowing were explained by using the approach of Bernard and Zunger (1986 Phys. Rev. Lett. 34 5982). The refractive index and optical dielectric constant for the alloys of interest were calculated by using different models. In addition, the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.

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“…Theoretical predictions also exist for BSb1-xNx alloys, 19 where the identical electronegativity of B and Sb would likely lead to strongly covalent semiconductors.…”

Section: Introductionmentioning

confidence: 98%

Zn₂SbN₃: growth and characterization of a metastable photoactive semiconductor

et al. 2019

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First‐principles study of BN_xSb_1–x, BP_xSb_1–x and BAs_xSb_1–x alloys

Cited by 36 publications

References 46 publications

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

Structural, electronic, thermodynamic and optical properties of alkaline earth oxides MgO, SrO and their alloys

Zn₂SbN₃: growth and characterization of a metastable photoactive semiconductor

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First‐principles study of BNxSb1–x, BPxSb1–x and BAsxSb1–x alloys

Cited by 36 publications

References 46 publications

First‐principles study of the structural, electronic, and thermodynamic properties of Sc1 — x Alx As alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc1 — x Alx As alloys

Structural, electronic, thermodynamic and optical properties of alkaline earth oxides MgO, SrO and their alloys

Zn2SbN3: growth and characterization of a metastable photoactive semiconductor

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First‐principles study of BN_xSb_1–x, BP_xSb_1–x and BAs_xSb_1–x alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

First‐principles study of the structural, electronic, and thermodynamic properties of Sc_{1 — x} Al_x As alloys

Zn₂SbN₃: growth and characterization of a metastable photoactive semiconductor