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Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

✍ Scribed by B. T. Cong; P. N. A. Huy; P. K. Schelling; J. W. Halley

Book ID: 110647729
Publisher: Springer-Verlag
Year: 2003
Tongue: English
Weight: 131 KB
Volume: 26
Category: Article
ISSN: 0250-4707
DOI: 10.1007/bf02712805

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## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the self‐consistent charge density functional tight‐binding (SCC‐DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an