Electronic structure ofCoSb3:A narrow-band-gap semiconductor

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We report calculations which show that the band structure of ${\mathrm{CoSb}}_{3}$ is typical of a narrow-band-gap semiconductor. The gap is strongly dependent on the relative position of the Sb atoms inside the unit cell. We obtain a band gap of 0.22 eV after minimization of these positions. This value is more than four times larger than the result of a previous calculation, which reported that the energy bands near the Fermi surface are unusual. The electronic states close to the Fermi level are properly described by a two-band Kane model. The calculated effective masses and band gap are in excellent agreement with Shubnikov--de Haas and Hall effect measurements. Recent measurements of the transport coefficients of this compound can be understood assuming it is a narrow-band-gap semiconductor, in agreement with our results.