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Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3)

✍ Scribed by B. Montanari; B. Civalleri; C. M. Zicovich-Wilson; R. Dovesi

Book ID
118286203
Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
150 KB
Volume
106
Category
Article
ISSN
0020-7608

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All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size
✍ R. A. Evarestov; M. V. Losev 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 267 KB

## Abstract For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in __ab initio__ frozen phonon calculations on LiF crystal. Helmann–Feynman forces over atomic displacements are found in all‐electron calculations with the local