Thermodynamic properties and lattice dynamics of silver at high pressure: a first-principles study

Citation
Jj. Xie et al., Thermodynamic properties and lattice dynamics of silver at high pressure: a first-principles study, PHIL MAG B, 79(6), 1999, pp. 911-919
Citations number
39
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
ISSN journal
13642812 → ACNP
Volume
79
Issue
6
Year of publication
1999
Pages
911 - 919
Database
ISI
SICI code
1364-2812(199906)79:6<911:TPALDO>2.0.ZU;2-N
Abstract
The pressure dependence of the thermodynamic properties of silver is calcul ated in the quasiharmonic approximation using the ab initio pseudopotential plane-wave method and the density-functional perturbation theory. At a giv en temperature and pressure, the thermodynamic equilibrium volume of the cr ystal is obtained from the first-principles P-V-T equation of state which i s constructed from the Helmholtz free energy. The calculated thermal quanti ties such as the equilibrium volume, thermal expansion coefficient, bulk mo dulus, and heat capacity are in good agreement with available experimental data in a wide range of temperatures and pressures. We also present the pho non dispersion and the phonon density of states under different pressures.