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

Figure 4

(a) The electronic band structure and the density of states. The band structure and density of states show a very close similarity as seen above. (b) The curves represent the partial density of states and how each atom contributes to either the valance band or conduction band. It can be noted that Se 2(p) states contribute more to the valence band compared potassium and selenium, while P 2(p) states contribute more to the conduction band.

(a)

(b)