The structural, elastic and electronic properties of marcasite FeS2 under pressure

Orbital-projected band structures onto S-s (pink stars), S-p (blue squares), Fe-t2g (red circles) and Fe-eg (green triangles) of m-FeS2 at zero pressure. The Fermi level EF is set at zero, the horizontal black dashed lines denote the energy positions of conduction band minimum (CBM) and valence band maximum (VBM). The size of the symbol is proportional to the weight of the corresponding states in a Bloch wave function.543