Ground-state properties of wurtzite silicon carbide

Abstract

Ground-state properties of wurtzite silicon carbide (2H SiC) have been calculated with the pseudopotential-density-functional method using norm-conserving pseudopotentials. Lattice parameters and bulk modulus in agreement with experiment are found; the bulk modulus is predicted to be approximately equal to the bulk modulus of zinc-blende silicon carbide (3C SiC). The c/a-ratio is found to decrease with increasing pressure. The concept of density mapping, to obtain the charge density of any polytype from the density in 3C SiC is discussed and illustrated quantitatively for 2H SiC.