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).

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of physics. Conference series 2022-08, Vol.2298 (1), p.012002
Hauptverfasser:	Jackson, R A, Valerio, M E G
Format:	Artikel
Sprache:	eng
Schlagworte:	Defects Density functional theory Doping Magnesium fluorides Modelling Physics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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