Pwm. Jacobs et Ml. Vernon, Phonon dispersion and defect energies for rubidium chloride, bromide, iodide, and sulphide, CAN J CHEM, 76(11), 1998, pp. 1540-1547
Citations number
45
Categorie Soggetti
Chemistry
Journal title
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
New crystal potentials have been developed for rubidium chloride, bromide,i
odide, and sulphide, and also strontium chloride, by first calculating the
pair-interactions in the electron-gas approximation and then refitting the
potential parameters to available crystal properties. These potentials were
then further tested by calculating the phonon dispersion in these material
s along principal symmetry directions, with generally good agreement with e
xperiment (except for rubidium sulphide for which no experimental neutron s
cattering data are available). The potentials were then used in the HADES c
omputer code to calculate the energies of formation and migration of point
defects in these materials. Our calculations indicate that several transpor
t mechanisms may be important in the Rb halides and this has been verified
in the case of RbCl by a recent very detailed analysis of the ionic conduct
ivity of pure and doped RbCl.