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First-principles electronic structure and optical properties of CrSi 2

1991; American Physical Society; Volume: 44; Issue: 16 Linguagem: Inglês

10.1103/physrevb.44.9042

1095-3795

M. P. C. M. Krijn, R. Eppenga,

Surface and Thin Film Phenomena

Results for the electronic structure and optical properties of ${\mathrm{CrSi}}_{2}$ as obtained from ab initio self-consistent augmented-spherical-wave calculations are presented. Further evidence of the semiconducting nature of pure ${\mathrm{CrSi}}_{2}$ is provided. The calculated gap is 0.21 eV and is indirect. Calculated absorption coefficients are in qualitative agreement with experiment. Across-gap oscillator strengths are extremely weak.