Research Article
Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe6
Figure 8
Crystal structures for KPSe6 at pressure (a) 0 GPa, (b) 20 GPa, (c) 30 GPa, (d) 40 GPa, (e) 45 GPa, and (f) 50 GPa, respectively, as viewed using crystalline and molecular structure visualization program (XCrySDen). The crystal structure remained undistorted as pressure was increased. This implies that the structure remained stable and that there was no structural phase transition.
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