Electronic structure ofCoSb3:A narrow-band-gap semiconductor

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.