Abstract
The linear augmented-plane-wave method has been applied to calculate the valence-electron contribution to the total energy of the hexagonal (C40) and tetragonal (C${11}_{\mathit{b}}$) phases of the group-VI transition-metal disilicides ${\mathrm{CrSi}}_{2}$, ${\mathrm{MoSi}}_{2}$, and ${\mathrm{WSi}}_{2}$ in the local-density approximation (LDA). In agreement with experiment, the results show that the tetragonal C${11}_{\mathit{b}}$ phase is the lower-energy structure for both ${\mathrm{MoSi}}_{2}$ and ${\mathrm{WSi}}_{2}$ (by 0.11 and 0.22 eV/formula unit, respectively). However, the LDA fails to replicate the observed switch to the stable hexagonal C40 phase in ${\mathrm{CrSi}}_{2}$, leaving a reduced but positive C40-C${11}_{\mathit{b}}$ structural-energy difference of 0.05 eV/formula unit. The calculated lattice parameters for the observed stable phases are in excellent agreement (\ensuremath{\sim}0.01--0.03 \AA{}) with measured values. Somewhat large discrepancies (\ensuremath{\sim}0.1--0.3 \AA{}) are found for the c lattice parameters of the metastable hexagonal ${\mathrm{MoSi}}_{2}$ and ${\mathrm{WSi}}_{2}$ compounds.
Published Version
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