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

Figure 2

(a) A convergence curve for cell dimension one which gives ∼13.0 Bohr, (b) the optimized value for cell dimension two is ∼1.6 Bohr, and (c) the optimized value for cell dimension three is ∼1.8 Bohr. These optimized values were used in subsequent calculations.

(a)

(b)

(c)