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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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/8/1128 |
| _version_ | 1827600387761242112 |
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| author | Martin Pimon Andreas Grüneis Peter Mohn Thorsten Schumm |
| author_facet | Martin Pimon Andreas Grüneis Peter Mohn Thorsten Schumm |
| author_sort | Martin Pimon |
| collection | DOAJ |
| description | 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>G</mi><mn>0</mn></msub><msub><mi>W</mi><mn>0</mn></msub></mrow></semantics></math></inline-formula> method and by solving the Bethe–Salpeter equation. |
| first_indexed | 2024-03-09T04:35:18Z |
| format | Article |
| id | doaj.art-cf1ac38d97274a44af0d852f210b9fa2 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T04:35:18Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-cf1ac38d97274a44af0d852f210b9fa22023-12-03T13:30:13ZengMDPI AGCrystals2073-43522022-08-01128112810.3390/cryst12081128Ab-Initio Study of Calcium Fluoride Doped with Heavy IsotopesMartin Pimon0Andreas Grüneis1Peter Mohn2Thorsten Schumm3TU Wien, Atominstitut, Stadionallee 2, 1020 Vienna, AustriaTU Wien, Institute for Theoretical Physics, Wiedner Hauptstraße 8-10/136, 1040 Vienna, AustriaTU Wien, Center for Computational Materials Science and Engineering, Wiedner Hauptstraße 8-10/134, 1040 Vienna, AustriaTU Wien, Atominstitut, Stadionallee 2, 1020 Vienna, AustriaPrecision 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>G</mi><mn>0</mn></msub><msub><mi>W</mi><mn>0</mn></msub></mrow></semantics></math></inline-formula> method and by solving the Bethe–Salpeter equation.https://www.mdpi.com/2073-4352/12/8/1128DFTcalcium fluoridethoriumneptuniumactiniumuranium |
| spellingShingle | Martin Pimon Andreas Grüneis Peter Mohn Thorsten Schumm Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes Crystals DFT calcium fluoride thorium neptunium actinium uranium |
| title | Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes |
| title_full | Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes |
| title_fullStr | Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes |
| title_full_unstemmed | Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes |
| title_short | Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes |
| title_sort | ab initio study of calcium fluoride doped with heavy isotopes |
| topic | DFT calcium fluoride thorium neptunium actinium uranium |
| url | https://www.mdpi.com/2073-4352/12/8/1128 |
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