Lattice vibrations in high-pressure phases of LiYF$_{4}$
| dc.creator | Sen, A. | |
| dc.creator | Chaplot, S. L. | |
| dc.creator | Mittal, R. | |
| dc.date | 2005-05-04 | |
| dc.date.accessioned | 2026-07-07T03:05:03Z | |
| dc.date.available | 2026-07-07T03:05:03Z | |
| dc.description | Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics simulations. The phonon spectra in the entire Brillouin zone together with the respective Gibbs free energies are calculated for the three high-pressure polymorphs of LiYF$_{4}$ (that are stable at T = 0) with a view to better understand their relative stabilities as functions of pressure and temperature. The present work predicts anomalous thermal expansion at low temperatures in phases I and IIa while irreversibilty of phase II $\to$ phase III transition on subsequent pressure release. Molecular dynamics simulations provide qualitative impressions about a temperature-driven second-order transition and also of kinetic effects in the subsequent pressure-driven first-order phase transformation. | |
| dc.description | 13 pages | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0505099 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0505099 | |
| dc.identifier | doi:10.1016/j.physb.2005.03.023 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/26314 | |
| dc.subject | Materials Science | |
| dc.title | Lattice vibrations in high-pressure phases of LiYF$_{4}$ | |
| dc.type | text |