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Journal Articles Theoretical Chemistry Accounts: Theory, Computation, and Modeling Year : 2017

Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study

Tarik Ouahrani
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Julien Pilmé

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 ZnSiP 2 up to 100GPa. We particularize our results by means of the detailed ab initio study of its structural and dynamical properties. In fact, the compound show disordered structure at 32GPa which transform at 82GPa to an denser ordered one with 8 fold 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 SiP bonds are the key of formation of denser SiP 8 units at high pressure.
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Dates and versions

hal-03956703 , version 1 (25-01-2023)

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Khadra Tahri, Tarik Ouahrani, Julien Pilmé. Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (10), pp.119. ⟨10.1007/s00214-017-2159-y⟩. ⟨hal-03956703⟩
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