Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes

Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working toward this goal, experimental methods require knowledge of variou...

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Bibliographic Details
Published in:Crystals (Basel) 2022-08, Vol.12 (8), p.1128
Main Authors: Pimon, Martin, Grüneis, Andreas, Mohn, Peter, Schumm, Thorsten
Format: Article
Language:English
Subjects:
Absorptivity
Actinium
Approximation
Atomic structure
Calcium fluoride
Cerium
Chemical properties
Chemical research
Density functional theory
DFT
Electric fields
Electronic structure
Energy
Energy gap
Fluorides
Fluorine
Fluorspar
Heavy elements
Isotopes
Laser spectroscopy
Mathematical analysis
Methods
Neptunium
Optical properties
Quadrupoles
Spectrum analysis
Thorium
Uranium
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Summary:Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working toward this goal, experimental methods require knowledge of various properties of a large band-gap material, such as calcium fluoride doped with specific isotopes of the heavy elements thorium, actinium, cerium, neptunium, and uranium. By accurately determining the atomic structure of potential charge compensation schemes by using a generalized gradient approximation within the ab-initio framework of density functional theory, calculations of electric field gradients on the dopants become accessible, which cause a quadrupole splitting of the nuclear-level structure that can be probed experimentally. Band gaps and absorption coefficients in the range of the 229-thorium nuclear transition are estimated by using the G0W0 method and by solving the Bethe–Salpeter equation.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12081128