2008/08/20 by D. Errandonea, Daniel Errandonea, F. J. Manjon +11 · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Chemistry #Condensed matter physics #Crystal structure #Crystallography #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Luminescence Properties of Advanced Materials #Materials science #Molecule #Monoclinic crystal system #Optics #Orthorhombic crystal system #Phase transition #Phonon #Physics #Raman scattering #Raman spectroscopy #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.78.054116
published as PHYSICAL REVIEW B 78, 054116 (2008) · 38 pages, 6 figures, 5 tables
openalex publication_date 2008/08/20 · arxiv created 2008/09/01 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The room-temperature Raman scattering was measured in ZnWO4 up to 45 GPa. We report the pressure dependence of all the Raman-active phonons of the low-pressure wolframite phase. As pressure increases additional Raman peaks appear at 30.6 GPa due to the onset of a reversible structural phase transition to a distorted monoclinic \ensuremathβ-fergusonite-type phase. The low-pressure and high-pressure phases coexist from 30.6 to 36.5 GPa. In addition to the Raman measurements we also report ab initio total-energy and lattice-dynamics calculations for the two phases. These calculations helped us to determine the crystalline structure of the high-pressure phase and to assign the observed Raman modes in both the wolframite and \ensuremathβ-fergusonite phases. Based upon the ab initio calculations we propose the occurrence of a second phase transition at 57.6 GPa from the \ensuremathβ-fergusonite phase to an orthorhombic Cmca phase. The pressure evolution of the lattice parameters and the atomic positions of wolframite ZnWO4 are also theoretically calculated, and an equation of state reported.