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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41038
Record Status
Checked
Record Id
41038
Title
Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (alpha-Al2O3)
Contributors
B Montanari (CCLRC Rutherford Appleton Lab.)
,
B Civalleri
,
CM Zicovich-Wilson
,
R Dovesi
Abstract
The equilibrium structural parameters, high- and low-frequency dielectric tensors, Born effective charges, and F-point vibrational frequencies of bulk Al2O3 corundum are calculated by using the periodic, ab initio program CRYSTAL, which adopts an all-electron Gaussian-type basis set. The effect of basis set and the performance of three different functionals, i.e., LDA, PW91, and B3LYP, are discussed. The mean absolute deviation from the measured frequencies is as small as 7 cm(-1) for both the LDA and B3LYP functionals, indicating that these functionals perform extremely well in this case. The mean absolute deviation increases to 18 cm(-1) when the PW91 functional is used. All three functionals reproduce the equilibrium geometry of corundum to a high level of accuracy, with LDA and B3LYP outperforming PW91 slightly. The comparison of the current all-electron calculations with previous plane-wave, pseudo-potential calculations shows an overall similar performance. The results of isotopic substitution for both Al and O are also presented.
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Materials
,
alumina
,
phonons
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Int J Quantum Chem
106, no. 7 (2006): 1703-1714.
doi:10.1002/qua.20938
2006
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