Pressure-induced elemental dissociation in zinc chalcogenides

Details Pressure-induced elemental dissociation in zinc chalcogenides Pressure-induced elemental dissociation in zinc chalcogenides

Apr 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010njph...12d3058l&link_type=abstract

New Journal of Physics, Volume 12, Issue 4, pp. 043058 (2010).

Physics

1

Scientific paper

We have extensively explored the high-pressure structures of zinc chalcogenides (ZnX, X=S, Se and Te) by using first-principles calculations. The previously assumed high-pressure CsCl phase was ruled out and an intriguing dissociation into Zn+X at strong compressions was predicted. We find that before the dissociation, a tetragonal P4/nmm phase (4 f.u. cell-1) forms in ZnS and ZnSe driven by the soft phonon mode of the lower-pressure Cmcm phase. A metastable phase with CsCl-like arrangement was proposed for ZnTe as its post-Cmcm structure and was found to match the experimental data concerning both x-ray diffraction patterns and transition pressure. The pressure-induced dissociation for ZnX discovered here has important implications for the behavior of other compounds at high pressure and also for the physics in the Earth's interior.

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