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Atomic thermal vibrations in semiconductors: Ab initio calculations and EXAFS measurements

โœ Scribed by D. Strauch; P. Pavone; N. Nerb; K. Karch; W. Windl; G. Dalba; P. Fornasini


Book ID
108023793
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
146 KB
Volume
219-220
Category
Article
ISSN
0921-4526

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Ab initio calculation of atomic axial te
โœ J.R. Cheeseman; M.J. Frisch; F.J. Devlin; P.J. Stephens ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 666 KB

The first application of the density functional theory (DFT) to the calculation of atomic axial tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic orbitals (GIAOs) are employed. DFT/GIAO AATs for trans-2,3 d2-oxirane calculated using a [8s6p3d/6s3p] basis set and th