Band structure calculations in N-ary alloys

A.A. Mbaye , F. Aymerich

A method for simple calculations of the electronic structure of complex crystalline alloys is presented This method is twostepwise : within the virtual crystal approximation (VCA) a general interpolation scheme is achieved for the determination of the physical properties of the alloy in terms of those of its pure constituents and the intrinsic (VCA) bowing effects of their related simplest (pseudo binary) alloys. The second step of this method is an extension of the Dielectric Method to account for disorder effects in the general alloy, including a k dependent parameterization of the extrinsic bowing effects. Applied to the III-V compound-based materials, the general expressions of lattice parameter and higher symmetry points optical transitions as functions of compositions are derived for these isovalent ternary and quaternary alloys.

Mots clés: band structure of crystalline semiconductors and insulators; band theory models and calculation methods; III V semiconductors

Domaines: Articles anciens

A.A. Mbaye, F. Aymerich. Band structure calculations in N-ary alloys. Journal de Physique, 1983, 44 (9), pp.1085-1093. ⟨10.1051/jphys:019830044090108500⟩. ⟨jpa-00209693⟩