Computer Modeling of Simple Point Defects in Rare Earth Doped Alkaline Earth Fluorides.

摘要

The results of a package of FORTRAN computer programs for modeling defects in ionic crystals and for fitting experimental data are described. The fundamental concept of the defect simulation is similar to HADES except that the minimization procedure is different since the package is designed to run on small computers. As an example of the use of this package, the relative stabilities of nn and nnn complexes for various rare earths, lanthanum, and yttrium are considered.