![Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5933/TOC-Subject-Sample-2021-Engineering-Tech.jpg"})
Abstract
The problem of developing a program for practical electronic defect calculations in ionic crystals is considered. The present approach is based on a consistent synthesis of the quantum-mechanical treatment of ions near the defect centre with the classical shell-model treatment of the surrounding lattice, and is illustrated by extensive application to the F+ centre in MgO. Suggestions for possible improvements to both the physical model and the program flexibility are described.