Lattice dynamics and Raman spectrum of supertetragonal PbVO3
نویسندگان
چکیده
Lead vanadate PbVO3 is a polar crystal with P4mm space group at ambient conditions. It isostructural the model soft-mode driven ferroelectric PbTiO3, but differs from it by so-called 'supertetragonal' elongation of its unit cell. In this paper, we report combined study lattice dynamics Raman spectroscopy room temperature and first-principle calculations. All zone-center transverse optical (TO) phonon modes are identified polarized, angle-dependent assigned as follows: E 136, 269, 374 508 cm-1, A1 188, 429 874 cm-1 B1 mode 319 cm-1. The calculations confirm experimental symmetry assignment allow to obtain longitudinal (LO) phonons wavenumbers. Besides, analyze eigenvectors in detail, order identify atomic displacements associated each compare them PbTiO3. spite their differences chemistry strain, found be remarkably comparable both compounds. We discuss position soft compared A sizeable splitting B1+E appears characteristic feature supertetragonal phases. peculiarity vanadyl V-O bond frequency also addressed.
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ژورنال
عنوان ژورنال: Journal of Physics and Chemistry of Solids
سال: 2023
ISSN: ['0369-8726', '0022-3697', '1879-2553']
DOI: https://doi.org/10.1016/j.jpcs.2022.111092