Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches

Abstract

The doping of MgF2 with the 229 isotope of Th is of interest in the development of nuclear clock devices. This paper describes atomistic modelling of MgF2, its intrinsic defects and Th doping, and compares the results with a recent study using Density Functional Theory (DFT).