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

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).

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 2298; no. 1; pp. 012002 - 12006
Main Authors Jackson, R A, Valerio, M E G
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.08.2022
Subjects
Defects
Density functional theory
Doping
Magnesium fluorides
Modelling
Physics
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Summary: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).
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2298/1/012002