Open AccessCALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN ALKALINE EARTH FLUORIDES
Author(s) -
Qinhan Jin,
Feng Shao-Sin,
Zhenya Guo,
Baohui Li,
Datong Ding
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.1261
Subject(s) - alkaline earth metal , ion , dispersion (optics) , inelastic neutron scattering , atomic physics , phonon , inelastic scattering , quality (philosophy) , shell model , point (geometry) , materials science , scattering , physics , condensed matter physics , alkali metal , optics , quantum mechanics , geometry , mathematics
The formation energies of point defects in CaF2, SrF2 and BaF2 were calculated in terms of the shell model parameters and potential parameters of the interaction between the ions in these alkaline earth fluoridds, which had been determined by empirical parameterization. Moreover, the calculated phonon dispersion relations for SrF2 and BaF2 were compared with the data of inelastic neutron scattering a retest for the quality of these parameters.