{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T08:32:44Z","timestamp":1762072364789,"version":"build-2065373602"},"reference-count":52,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2022,10,21]],"date-time":"2022-10-21T00:00:00Z","timestamp":1666310400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"University of Huddersfield","doi-asserted-by":"publisher","award":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"],"award-info":[{"award-number":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"UK HEC Materials Chemistry Consortium (MCC)","doi-asserted-by":"publisher","award":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"],"award-info":[{"award-number":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"name":"FCT","award":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"],"award-info":[{"award-number":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"]}]},{"name":"NORTE 2020","award":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"],"award-info":[{"award-number":["EP\/R513234\/1","EPSRC EP\/L000202","EP\/R029431"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Crystals"],"abstract":"<jats:p>The presence of cubic PuH2 and PuH3, the products of hydrogen corrosion of Pu, during long-term storage is of concern because of the materials\u2019 pyrophoricity and ability to catalyse the oxidation reaction of Pu to form PuO2. Here, we modelled cubic PuH2 and PuH3 using Density Functional Theory (DFT) and assessed the performance of the PBEsol+U+SOC (0 \u2264 U \u2264 7 eV) including van der Waals dispersion using the Grimme D3 method and the hybrid HSE06sol+SOC. We investigated the structural, magnetic and electronic properties of the cubic hydride phases. We considered spin\u2013orbit coupling (SOC) and non-collinear magnetism to study ferromagnetic (FM), longitudinal and transverse antiferromagnetic (AFM) orders aligned in the &lt;100&gt;, &lt;110&gt; and &lt;111&gt; directions. The hybrid DFT confirmed that FM orders in the &lt;110&gt; and &lt;111&gt; directions were the most stable for cubic PuH2 and PuH3, respectively. For the standard DFT, the most stable magnetic order is dependent on the value of U used, with transitions in the magnetic order at higher U values (U &gt; 5 eV) seen for both PuH2 and PuH3.<\/jats:p>","DOI":"10.3390\/cryst12101499","type":"journal-article","created":{"date-parts":[[2022,10,24]],"date-time":"2022-10-24T02:31:03Z","timestamp":1666578663000},"page":"1499","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Structure and Properties of Cubic PuH2 and PuH3: A Density Functional Theory Study"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9956-4046","authenticated-orcid":false,"given":"Thomas","family":"Smith","sequence":"first","affiliation":[{"name":"Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK"}]},{"given":"Samuel","family":"Moxon","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK"}]},{"given":"David J.","family":"Cooke","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK"}]},{"given":"Lisa J.","family":"Gillie","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK"}]},{"given":"Robert M.","family":"Harker","sequence":"additional","affiliation":[{"name":"AWE Aldermaston, Reading RG7 4PR, UK"}]},{"given":"Mark T.","family":"Storr","sequence":"additional","affiliation":[{"name":"AWE Aldermaston, Reading RG7 4PR, UK"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7093-3266","authenticated-orcid":false,"given":"Estelina Lora","family":"da Silva","sequence":"additional","affiliation":[{"name":"IFIMUP, Department of Physics and Astronomy, Faculty of Science, University of Porto, Rua do Campo Alegre 687, 6169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7144-6075","authenticated-orcid":false,"given":"Marco","family":"Molinari","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK"}]}],"member":"1968","published-online":{"date-parts":[[2022,10,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1038\/449664a","article-title":"Fifty years of hopes and fears","volume":"449","author":"Patterson","year":"2007","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41529-020-00132-7","article-title":"Safe management of the UK separated plutonium inventory: A challenge of materials degradation","volume":"4","author":"Hyatt","year":"2020","journal-title":"NPJ Mater. 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Less-Common Met."}],"container-title":["Crystals"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4352\/12\/10\/1499\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T00:59:05Z","timestamp":1760144345000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4352\/12\/10\/1499"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,10,21]]},"references-count":52,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2022,10]]}},"alternative-id":["cryst12101499"],"URL":"https:\/\/doi.org\/10.3390\/cryst12101499","relation":{},"ISSN":["2073-4352"],"issn-type":[{"type":"electronic","value":"2073-4352"}],"subject":[],"published":{"date-parts":[[2022,10,21]]}}}