Neural network learning dynamics in a path integral framework |
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Authors: | J Balakrishnan |
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Institution: | (1) Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Sendai 980-8577, Japan, JP |
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Abstract: | Using the local-density approximation, calculating the Hellmann-Feynman forces and applying the direct method, the phonon
dispersion relations for the rutile-like structure of crystalline SnO2 have been derived for the first time. The phonon frequencies at the point agree very well with Raman and infrared data and other phenomenological model calculations. The LO/TO splitting is
estimated by calculating phonons from an elongated supercell. The computations under pressure reveal a soft mode of B1g symmetry which leads to a ferroelastic phase transition. The pressure-dependence of the lattice constants and the Grüneisen
parameters of the modes are calculated.
Received 18 July 1999 |
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Keywords: | PACS 63 20 -e Phonons in crystal lattices - 71 15 Mb Density functional theory local density approximation - 62 50 +p High-pressure and shock-wave effects in solids and liquids |
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