Ms. Malghani et Dy. Smith, CALCULATION OF THE MOLLWO-IVEY PARAMETERS IN THE POINT-ION APPROXIMATION, Radiation effects and defects in solids, 134(1-4), 1995, pp. 101-106
We report the first general calculation of the empirical parameters ap
pearing in the Mollwo-Ivey relation between absorption energy and inte
rionic spacing for defects in ionic solids. The calculation is based o
n the Vinti sum-rule formulation of the Mollwo-Ivey law [Phys. Rev. Le
tt. 69, 184 (1992)], a self-consistent Hartree-Fock-Slater procedure f
or defect ions, and a host-crystal environment modeled in the point-io
n approximation. The Ivey exponent is reproduced in most cases to with
in better than 20% using this model in the alkali halides. The wide ra
nge of Ivey exponents can be qualitatively understood in terms of the
compressibility of the defect.