Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe₆

Figure 6

Calculated pressure-dependent band structures and density of states for the compound KPSe₆ at (a) 20 GPa, (b) 30 GPa, (c) 40 GPa, and (d) 45 GPa. The bandgaps are ∼1.18 eV at 20 GPa (a), ∼1.05 eV at 30 GPa (b), ∼0.50 eV at 40 GPa (c), and 0.00 eV at 45 GPa (d).

(a)

(b)

(c)

(d)