Research Article
Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6
Figure 9
A plot of pressure versus bond lengths of the atoms. The green curve shows the variation of the bond length between potassium and selenium while the blue curve is for the phosphorous-selenium bond lengths, and the maroon curve shows the variation of the bond length between one selenium atom and another selenium atom. It was observed the bond length increased up to 20 GPa after which it reduced with further application of pressure.