RELATIVISTIC ELECTRONIC-STRUCTURE, EFFECTIVE MASSES, AND INVERSION-ASYMMETRY EFFECTS OF CUBIC SILICON-CARBIDE (3C-SIC)

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 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 kp calculation so as to obtain the detailed band structure of the higher valence and the lower conduction band states around the point in the [100], [110], and [111] directions. © 1995 The American Physical Society.