Ab initio study of phonons in the rutile structure of SnO2 under pressure
Institute for Materials Research,
2-1-1 Katahira, Sendai 980-8577, Japan
Published online: 15 February 2000
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 B symmetry which leads to a ferroelastic phase transition. The pressure-dependence of the lattice constants and the Grüneisen parameters of the modes are calculated.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000