Relativistic electronic structure, effective masses, and inversion-asymmetry effects of cubic silicon carbide (3C-SiC)

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Abstract
We present relativistic linear-muffin-tin-orbital calculations of the electronic structure of zinc-blende-type silicon carbide (3C-SiC) within the local-density approximation. Information about matrix elements, effective masses, Luttinger parameters, as well as linear and cubic spin splittings due to inversion-asymmetry effects is extracted by comparison with k⋅p calculations. Ionicity and transverse effective charge are also discussed. The parameters determined in this way are subsequently used as input in an extended 16×16 k⋅p calculation so as to obtain the detailed band structure of the higher valence and the lower conduction band states around the Γ point in the [100], [110], and [111] directions.