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:
| Veröffentlicht in: | Journal of physics. Conference series 2022-08, Vol.2298 (1), p.012002 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 1 |
| container_start_page | 012002 |
| container_title | Journal of physics. Conference series |
| container_volume | 2298 |
| creator | Jackson, R A Valerio, M E G |
| description | 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). |
| doi_str_mv | 10.1088/1742-6596/2298/1/012002 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_iop_j</sourceid><recordid>TN_cdi_proquest_journals_2704307871</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2704307871</sourcerecordid><originalsourceid>FETCH-LOGICAL-i1562-97abbbeea8db80f491f14541d876c89c9b36e3027be186041af1fc24e38c51fa3</originalsourceid><addsrcrecordid>eNptkN1KAzEQhRdRsFafwYB3Qm1-djdZ78rWaqVFwYqXIZtN2pQ2WTcpPoAvbpZKi-DczAxz5hz4kuQawTsEGRsimuJBnhX5EOMirkOIMIT4JOkdLqeHmbHz5ML7NYQkFu0l36XbNrugWjB3tdpsjF0Cp8HUhtZYbyQYK61k8EDYGixW8SBd27hWBOMsMBbMlxN8Dz5WIoAvBaSwYKZEa4Fu3RaMgtsaH6LN0b0zGk8WYNQ0rRNypfxlcqbFxqur395P3icPi_JpMHt5nJaj2cCgLMeDgoqqqpQSrK4Y1GmBNEqzFNWM5pIVsqhIrgjEtFKI5TBFQiMtcaoIkxnSgvSTm71vDP7cKR_42u1aGyM5pjAlkDKKoorsVcY1RwGCvKPNO468Y8o72hzxPe34dfvP1_Nr-fZXyJtakx_ZXH_e</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2704307871</pqid></control><display><type>article</type><title>Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches</title><source>IOP Publishing Free Content</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>IOPscience extra</source><source>Alma/SFX Local Collection</source><source>Free Full-Text Journals in Chemistry</source><creator>Jackson, R A ; Valerio, M E G</creator><creatorcontrib>Jackson, R A ; Valerio, M E G</creatorcontrib><description>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).</description><identifier>ISSN: 1742-6588</identifier><identifier>EISSN: 1742-6596</identifier><identifier>DOI: 10.1088/1742-6596/2298/1/012002</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Defects ; Density functional theory ; Doping ; Magnesium fluorides ; Modelling ; Physics</subject><ispartof>Journal of physics. Conference series, 2022-08, Vol.2298 (1), p.012002</ispartof><rights>Published under licence by IOP Publishing Ltd</rights><rights>Published under licence by IOP Publishing Ltd. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/1742-6596/2298/1/012002/pdf$$EPDF$$P50$$Giop$$Hfree_for_read</linktopdf><link.rule.ids>314,776,780,27901,27902,38845,38867,53815,53842</link.rule.ids></links><search><creatorcontrib>Jackson, R A</creatorcontrib><creatorcontrib>Valerio, M E G</creatorcontrib><title>Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches</title><title>Journal of physics. Conference series</title><addtitle>J. Phys.: Conf. Ser</addtitle><description>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).</description><subject>Defects</subject><subject>Density functional theory</subject><subject>Doping</subject><subject>Magnesium fluorides</subject><subject>Modelling</subject><subject>Physics</subject><issn>1742-6588</issn><issn>1742-6596</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>O3W</sourceid><sourceid>BENPR</sourceid><recordid>eNptkN1KAzEQhRdRsFafwYB3Qm1-djdZ78rWaqVFwYqXIZtN2pQ2WTcpPoAvbpZKi-DczAxz5hz4kuQawTsEGRsimuJBnhX5EOMirkOIMIT4JOkdLqeHmbHz5ML7NYQkFu0l36XbNrugWjB3tdpsjF0Cp8HUhtZYbyQYK61k8EDYGixW8SBd27hWBOMsMBbMlxN8Dz5WIoAvBaSwYKZEa4Fu3RaMgtsaH6LN0b0zGk8WYNQ0rRNypfxlcqbFxqur395P3icPi_JpMHt5nJaj2cCgLMeDgoqqqpQSrK4Y1GmBNEqzFNWM5pIVsqhIrgjEtFKI5TBFQiMtcaoIkxnSgvSTm71vDP7cKR_42u1aGyM5pjAlkDKKoorsVcY1RwGCvKPNO468Y8o72hzxPe34dfvP1_Nr-fZXyJtakx_ZXH_e</recordid><startdate>20220801</startdate><enddate>20220801</enddate><creator>Jackson, R A</creator><creator>Valerio, M E G</creator><general>IOP Publishing</general><scope>O3W</scope><scope>TSCCA</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20220801</creationdate><title>Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches</title><author>Jackson, R A ; Valerio, M E G</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i1562-97abbbeea8db80f491f14541d876c89c9b36e3027be186041af1fc24e38c51fa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Defects</topic><topic>Density functional theory</topic><topic>Doping</topic><topic>Magnesium fluorides</topic><topic>Modelling</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jackson, R A</creatorcontrib><creatorcontrib>Valerio, M E G</creatorcontrib><collection>IOP Publishing Free Content</collection><collection>IOPscience (Open Access)</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection (ProQuest)</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Journal of physics. Conference series</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jackson, R A</au><au>Valerio, M E G</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches</atitle><jtitle>Journal of physics. Conference series</jtitle><addtitle>J. Phys.: Conf. Ser</addtitle><date>2022-08-01</date><risdate>2022</risdate><volume>2298</volume><issue>1</issue><spage>012002</spage><pages>012002-</pages><issn>1742-6588</issn><eissn>1742-6596</eissn><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).</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><doi>10.1088/1742-6596/2298/1/012002</doi><tpages>5</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1742-6588 |
| ispartof | Journal of physics. Conference series, 2022-08, Vol.2298 (1), p.012002 |
| issn | 1742-6588 1742-6596 |
| language | eng |
| recordid | cdi_proquest_journals_2704307871 |
| source | IOP Publishing Free Content; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; IOPscience extra; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Defects Density functional theory Doping Magnesium fluorides Modelling Physics |
| title | Computer Modelling of Intrinsic Defects and Th Incorporation in MgF2: What we can Learn from Atomistic Modelling and DFT Approaches |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-13T07%3A01%3A15IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_iop_j&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Computer%20Modelling%20of%20Intrinsic%20Defects%20and%20Th%20Incorporation%20in%20MgF2:%20What%20we%20can%20Learn%20from%20Atomistic%20Modelling%20and%20DFT%20Approaches&rft.jtitle=Journal%20of%20physics.%20Conference%20series&rft.au=Jackson,%20R%20A&rft.date=2022-08-01&rft.volume=2298&rft.issue=1&rft.spage=012002&rft.pages=012002-&rft.issn=1742-6588&rft.eissn=1742-6596&rft_id=info:doi/10.1088/1742-6596/2298/1/012002&rft_dat=%3Cproquest_iop_j%3E2704307871%3C/proquest_iop_j%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2704307871&rft_id=info:pmid/&rfr_iscdi=true |