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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

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 …