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Phys."],"abstract":"<jats:p>\n                    Electronic and magnetic properties of \u03b1-RuCl\n                    <jats:sub>3<\/jats:sub>\n                    were computed using various periodic density functional theory parameters (\n                    <jats:italic>e.g.<\/jats:italic>\n                    functionals, basis sets, Hubbard corrections,\n                    <jats:italic>etc<\/jats:italic>\n                    .) to determine the effect of these parameters on the computed properties.\n                  <\/jats:p>","DOI":"10.1039\/d4cp01383b","type":"journal-article","created":{"date-parts":[[2024,6,28]],"date-time":"2024-06-28T19:21:35Z","timestamp":1719602495000},"page":"19369-19379","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Periodic DFT calculations to compute the attributes of a quantum material: honeycomb ruthenium trichloride"],"prefix":"10.1039","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4189-3880","authenticated-orcid":false,"given":"Ashlyn M.","family":"Koval","sequence":"first","affiliation":[{"name":"Simetri Inc., 7005 University Blvd, Winter Park, Florida 32792, USA"},{"name":"Oak Ridge Institute for Science and Education, Oak Ridge, Tennessee 37830, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Glen R.","family":"Jenness","sequence":"additional","affiliation":[{"name":"Environmental Laboratory, US Army Engineer Research and Development Center, 3909 Halls Ferry Road, Vicksburg, Mississippi 39180, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timothy C.","family":"Schutt","sequence":"additional","affiliation":[{"name":"Environmental Laboratory, US Army Engineer Research and Development Center, 3909 Halls Ferry Road, Vicksburg, Mississippi 39180, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4924-0246","authenticated-orcid":false,"given":"Gilbert K.","family":"Kosgei","sequence":"additional","affiliation":[{"name":"Environmental Laboratory, US Army Engineer Research and Development Center, 3909 Halls Ferry Road, Vicksburg, Mississippi 39180, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"P. 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