Vibrational dynamics of rutile-type GeO2 from micro-Raman spectroscopy experiments and first-principles calculations. (January 2015)

• Record Type: Journal Article
• Authors: Sanson, A.; Pokrovski, G. S.; Giarola, M.; Mariotto, G.
• Is Part Of: Europhysics letters. Volume 109:Number 2(2015:Jan.)
• Page Start: 6132
• Publication Date: 2015-01
• Subjects: Physics -- Periodicals; Electronic journals; 530.05
• DOI: 10.1209/0295-5075/109/26007
• Languages: English
• ISSNs: 0295-5075

Abstract

<abstract> <title>Abstract</title> <p>The vibrational dynamics of germanium dioxide in the rutile structure has been investigated by using polarized micro-Raman scattering spectroscopy coupled with first-principles calculations. Raman spectra were carried out in backscattering geometry at room temperature from micro-crystalline samples either unoriented or oriented by means of a micromanipulator, which enabled successful detection and identification of all the Raman active modes expected on the basis of the group theory. In particular, the <italic>E</italic>_{<italic>g</italic>} mode, incorrectly assigned or not detected in the literature, has been definitively observed by us and unambiguously identified at <inline-formula id="epl16861ieqn1"><tex-math><?CDATA $525\ \text{cm}^{-1}$ ?></tex-math><inline-graphic xlink:href="ark:/27927/pgh3v1xhwdn" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></inline-formula> under excitation by certain laser lines, thus revealing an unusual resonance phenomenon. First-principles calculations within the framework of the density functional theory allow quantifying both wave number and intensity of the Raman vibrational spectra. The excellent agreement between calculated and experimental data corroborates the reliability of our findings.</p> </abstract>