Journal of Chemical Physics, Vol.102, No.13, 5368-5376, 1995
Ab-Initio Model Potential Embedded-Cluster Calculations Including Lattice-Relaxation and Polarization - Local Distortions on Mn2+-Doped CaF2
Keywords:NON-METALLIC CRYSTALS;POINT-DEFECTS;ELECTRONIC-STRUCTURE;CHEMISORPTION THEORY;FLUORIDE LATTICES;ALKALI-HALIDES;BASIS-SETS;ABINITIO;SIMULATION;ORBITALS