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Theoretical calculations of the high-pressure phases of ZnF 2 and CdF 2

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  • X. Wu
  • Z. Wu

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    Abstract

    First-principles calculations based on density functional theory were used to study the high-pressure phases of both ZnF 2 and CdF 2. We found that the sequence of the pressure-induced phase transitions is: Rutile (P4 2/mnm) ↦ CaCl 2 (Pnnm) ↦ PdF 2 (Pa-3) and CaF 2 (Fm3m) ↦ PbCl 2 (Pnma) ↦ Ni 2In (P6 3/mmc) for ZnF 2 and CdF 2 respectively. In ZnF 2 the behavior of the ground-state total energy, of the Gibbs free energy and of the lattice constant vs. pressure shown that the phase transition at 4 GPa from the rutile-type phase to the CaCl 2-type phase is a second-order phase transition. The mechanism of the structural change was also revealed by the transition from the PbCl 2-type phase to the Ni 2In-type phase in CdF 2. Moreover, the high-pressure behavior of divalent metal fluorides was compared and discussed. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

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    File URL: http://hdl.handle.net/10.1140/epjb/e2006-00179-8
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    Bibliographic Info

    Article provided by Springer in its journal The European Physical Journal B - Condensed Matter and Complex Systems.

    Volume (Year): 50 (2006)
    Issue (Month): 4 (04)
    Pages: 521-526

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    Handle: RePEc:spr:eurphb:v:50:y:2006:i:4:p:521-526

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    Related research

    Keywords: 61.50.Ks Crystallographic aspects of phase transformations; pressure effects; 71.15.-m Methods of electronic structure calculations;

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