Journal
PHYSICAL REVIEW B
Volume 86, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.214305
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Funding
- Regione Veneto within the Programma Operativo [FSE 2007-13]
- Fondazione Cariverona through a contract with the University of Verona
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The vibrational properties of yttrium orthovanadate (YVO4) single crystals, with tetragonal zircon structure, have been investigated by means of polarized micro-Raman spectroscopy and ab initio calculations. Raman spectra were taken at different polarizations and orientations carefully set by the use of a micromanipulator, so that all of the twelve Raman-active modes, expected on the basis of the group theory, were selected in turn and definitively assigned in wave number and symmetry. In particular the E-g(4) mode, assigned incorrectly in previous literature, has been observed at 387 cm(-1). Moreover, the very weak E-g(1) mode, peaked at about 137 cm(-1), was clearly observed only under some excitation wavelengths, and its peculiar Raman excitation profile was measured within a wide region of the visible. Finally, ab initio calculations based on density-functional theory have been performed in order to determine both Raman and infrared vibrational modes and to corroborate the experimental results. The rather good agreement between computational and experimental frequencies is slightly better than in previous computational works and supports our experimental symmetry assignments. DOI: 10.1103/PhysRevB.86.214305
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