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 Γ 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.
Original language | English |
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Pages (from-to) | 679-683 |
Number of pages | 5 |
Journal | European Physical Journal B |
Volume | 13 |
Issue number | 4 |
DOIs | |
Publication status | Published - 2000 Feb 2 |
Externally published | Yes |
Keywords
- 62.50,+p high-pressure and shock-wave effects in solids and liquids
- 63.20.-e Phonons in crystal lattices
- 71.15.Mb density functional theory, local density approximation
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics