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Ab initio structural, elastic, and vibrational properties of carbon nanotubes

✍ Scribed by Sánchez-Portal, Daniel; Artacho, Emilio; Soler, José; Rubio, Angel; Ordejón, Pablo

Book ID
111924019
Publisher
The American Physical Society
Year
1999
Tongue
English
Weight
260 KB
Volume
59
Category
Article
ISSN
1098-0121

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Ab initio vibrational and dielectric pro
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✍ R. Vali 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 872 KB

For the yttrium orthovanadate YVO 4 with a tetragonal zircon-type structure, the first complete set of Raman-active and IR-active phonon modes has been calculated using ab initio density functional perturbation theory. The calculated IR reflectivity spectra are in good agreement with available exper