Year: 2005
Type: article
Abstract: We report on the phonon dynamics of LiYF 4 obtained by a direct method using density functional theory. The longitudinal optical/transverse optical (LO/TO) splitting was not investigated. First, the equilibrium structure was evaluated via a full relaxation of the structure. Then phonon dispersion curves, velocities of sound, frequencies of Raman and infrared active modes, and density of states were calculated. Moreover, the elastic stiffness coefficients and specific heat capacity were evaluated from these data. The agreement between calculated and experimental frequencies are acceptable since, in general, the discrepancies are within 8%.
Institution: Institut Supérieur des Matériaux du Mans
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2016903016