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First-Principles Calculations Of Structural, Electronic And Optical Properties Of Zinc-Blende Si_X Ge_{1-X} C Alloys, Ahmed Djedid, Boucif Abbar, Oukacha Abbes
First-Principles Calculations Of Structural, Electronic And Optical Properties Of Zinc-Blende Si_X Ge_{1-X} C Alloys, Ahmed Djedid, Boucif Abbar, Oukacha Abbes
Turkish Journal of Physics
We present first-principles calculations of the structural, electronic and optical properties of zinc-blende Si_x Ge_{1-x} C alloys by application of the full potential linearized augmented plane wave (FP-LAPW) method. In this approach, the generalized gradient approximation was used for the exchange-correlation energy which is based on the optimization of total energy and corresponding potential. The effect of composition on lattice constants, bulk modulus, band gap, real part of the dielectric function \varepsilon \left(0 \right) and refractive index n(0) was investigated. These parameters were found to depend nonlinearly on alloy composition x, except the bulk modulus and the lattice parameter, which …
First-Principles Study Of Cubic B_Xin_{1-X}N Alloys, Abdelhadi Lachebi, Mohamed Sehil, Hamza Abid
First-Principles Study Of Cubic B_Xin_{1-X}N Alloys, Abdelhadi Lachebi, Mohamed Sehil, Hamza Abid
Turkish Journal of Physics
The first ab-initio calculations were carried out for the electronic and structural properties of BInN boron ternary alloys. The full potential linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). We have investigated the lattice parameters and band gap energies. The lattice constant a exhibits a small downward bowing. The calculated band gap variation gives a small bowing in good agreement with the experimental reports. We notice a direct to indirect band gap crossover at x = 0.83.