Comparison of fully relativistic energy bands and cohesive energies ofMoSi2andWSi2

Abstract

After correcting small errors in our previous ${\mathrm{WSi}}_2$ calculations, we compare the equilibrium bond length and symmetric optical phonon frequency of ${\mathrm{MoSi}}_2$ and ${\mathrm{WSi}}_2$ calculated self-consistently using the semirelativistic norm-conserving pseudopotential. At the equilibrium bond length, fully relativistic calculations of the energy bands, projected densities of states, cohesive energy, bonding charge density, and Fermi surfaces are compared.