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

X. Wu and Z. Wu ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 50, issue 4, 521-526

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 2 In (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 2 In-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

Keywords: 61.50.Ks Crystallographic aspects of phase transformations; pressure effects, 71.15.-m Methods of electronic structure calculations, (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00179-8

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