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Pressure-induced phonon freezing in the ZnSeS II–VI mixed crystal: phonon–polaritons and ab initio calculations

Abstract : Near-forward Raman scattering combined with ab initio phonon and bond length calculations is used to study the `phonon-polariton' transverse optical modes (with mixed electrical-mechanical character) of the II-VI ZnSe1-xSx mixed crystal under pressure. The goal of the study is to determine the pressure dependence of the poorly-resolved percolation-type Zn-S Raman doublet of the three oscillator [1 x (Zn-Se), 2 x (Zn-S)] ZnSe0.68S0.32 mixed crystal, which exhibits a phase transition at approximately the same pressure as its two end compounds (similar to 14 GPa, zincblende -> rocksalt), as determined by high-pressure x-ray diffraction. We find that the intensity of the lower Zn-S sub-mode of ZnSe0.68S0.32, due to Zn-S bonds vibrating in their own (S-like) environment, decreases under pressure (Raman scattering), whereas its frequency progressively converges onto that of the upper Zn-S sub-mode, due to Zn-S vibrations in the foreign (Se-like) environment (ab initio calculations). Ultimately, only the latter sub-mode survives. A similar `phonon freezing' was earlier evidenced with the well-resolved percolation-type Be-Se doublet of Zn1-xBexSe (Pradhan et al 2010 Phys. Rev. B 81 115207), that exhibits a large contrast in the pressure-induced structural transitions of its end compounds. We deduce that the above collapse/ convergence process is intrinsic to the percolation doublet of a short bond under pressure, at least in a ZnSe-based mixed crystal, and not due to any pressure-induced structural transition.
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https://hal.univ-lorraine.fr/hal-02900700
Contributor : Olivier Pagès <>
Submitted on : Thursday, July 16, 2020 - 1:08:08 PM
Last modification on : Monday, December 14, 2020 - 3:46:11 PM

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R. Hajj Hussein, Olivier Pagès, A. Polian, A. Postnikov, H. Dicko, et al.. Pressure-induced phonon freezing in the ZnSeS II–VI mixed crystal: phonon–polaritons and ab initio calculations. Journal of Physics: Condensed Matter, IOP Publishing, 2016, 28 (20), pp.205401. ⟨10.1088/0953-8984/28/20/205401⟩. ⟨hal-02900700⟩

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