Abstract
The structural, electronic and magnetic properties of CoS2 under pressure have been investigated by the first-principles calculations. The lattice constant and volume decrease with increasing pressure. The CoS2 is stable and behaves a brittle characteristic under the pressures of 0–5 GPa. The CoS2 presents metallic characteristic under the pressures of 1–5 GPa although it is nearly half-metal (HM) under the pressure of 0 GPa. The lowest conduction bands for spin-up and spin-down channels shift towards higher and lower energy region, respectively, with the pressure increasing from 0 to 5 GPa. In spin-up channel the conduction band minimum (CBM) is mainly contributed by Co-3d(eg) orbitals at R point but the valence band maximum (VBM) is contributed by Co-3d(t2g) orbitals near M point. While in spin-down channel the CBM is contributed by S-3p orbitals at Γ point but the VBM is contributed by Co-3d(t2g) orbitals near X point. The CoS2 is still suitable to be used in the supercapacitor under the environmental pressures of 0–5 GPa due to the high conductivity.
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