Abstract
Electronic structures of pyrite-type compounds CoS 2 and CoSe 2 are calculated by the linear muffin-tin orbital method and the atomic sphere approximation. It is shown that the bandwidth of the anti-bonding 3p-states of S in CoS 2 is rather narrower than that of the 4p-states of Se in CoSe 2. This fact causes CoS 2 to be ferromagnetic, while CoSe 2 to be paramagnetic. By a spin-polarized band calculation, it is found for CoS 2 that the ferromagnetic ground state becomes unstable at smaller lattice constants, which is consistent with the recent results observed under high pressure and high magnetic field.
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