Energetics of C11 b , C40, C54, and C49 structures in transition-metal disilicides

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The relative energies of the related C l l b , C40, and C54 crystal structures of group IV-VII transition-metal disilicides are obtained by ab initio self-consistent band-structure calculations using the augmented-spherical-wave (ASW) method. The structural energy differences among these three structures correlate strongly with rf-band filling, with C40 being stabilized relative to C54 and C l l b relative to C40 as the transition-metal d-electron count increases. The C 4 0 / C l l b energy difference is