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
✦ LIBER ✦
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
✍ Scribed by L. Valenzano; Y. Noël; R. Orlando; C. M. Zicovich-Wilson; M. Ferrero; R. Dovesi
- Book ID
- 105886006
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 323 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1432-2234
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