Electronic band structures, equilibrium lattice constants and structural parameters, cohesive energies, and bulk moduli calculated by means of the linear-muffin-tin-orbital method are presented for ${\mathrm{BeCN}}_2$, ${\mathrm{MgCN}}_2$, ${\mathrm{BeSiN}}_2$, ${\mathrm{MgSiN}}_2$, and ${\mathrm{MgSiP}}_2$ in the chalcopyrite structure. The relationships of these compounds to the ‘‘parent’’ III-V compounds are clarified.

• Received 26 October 1993

DOI:https://doi.org/10.1103/PhysRevB.49.4549