Understanding phase transition in the ZnSiP 2 chalcopyrite, a quantum chemical topology study
Abstract
Understanding the behavior of the matter under pressure is crucial for the development of novel polymorph of the chalcopyrite compound. Herein, we study the evolution of the bonding of ZnSiP2 up to 100 GPa. We particularize our results by means of the detailed ab initio study of its structural and dynamical properties. In fact, the compound shows disordered structure at 32 GPa which transforms at 82 GPa to a denser ordered one with eightfolds coordination. We show how the electron localization function can be useful to modulate the effect of compression along the proposed transition path. The integration of basin attractor reveals that the breaking of Si–P bonds is the key of formation of denser SiP8 units at high pressure.
Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2159-y
DOI: 10.1007/s00214-017-2159-y
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