{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T01:59:46Z","timestamp":1777082386542,"version":"3.51.4"},"reference-count":84,"publisher":"AIP Publishing","issue":"1","license":[{"start":{"date-parts":[[2023,1,7]],"date-time":"2023-01-07T00:00:00Z","timestamp":1673049600000},"content-version":"am","delay-in-days":365,"URL":"https:\/\/publishing.aip.org\/authors\/rights-and-permissions"}],"funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2022,1,7]]},"abstract":"<jats:p>The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3\u2019s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin\u2013phonon and spin\u2013lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3\u2019s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements\u2014an accomplishment given the \u223c10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3\u2019s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 \u03bcB per chromium and \u22120.145 \u03bcB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin\u2013orbit coupling of CrI3\u2019s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin\u2013phonon coupling of \u223c3.32 cm\u22121. Our work, thus, establishes many of ML CrI3\u2019s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.<\/jats:p>","DOI":"10.1063\/5.0074848","type":"journal-article","created":{"date-parts":[[2021,12,8]],"date-time":"2021-12-08T00:03:50Z","timestamp":1638921830000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":46,"title":["A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3"],"prefix":"10.1063","volume":"156","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4317-3599","authenticated-orcid":false,"given":"Daniel","family":"Staros","sequence":"first","affiliation":[{"name":"Department of Chemistry, Brown University 1 , Providence, Rhode Island 02912, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2942-8564","authenticated-orcid":false,"given":"Guoxiang","family":"Hu","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Queens College, City University of New York 2 , Flushing, New York 11367, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2107-911X","authenticated-orcid":false,"given":"Juha","family":"Tiihonen","sequence":"additional","affiliation":[{"name":"Center for Nanophase Materials Sciences Division, Oak Ridge National Laboratory 3 , Oak Ridge, Tennessee 37831, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ravindra","family":"Nanguneri","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Brown University 1 , Providence, Rhode Island 02912, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1859-181X","authenticated-orcid":false,"given":"Jaron","family":"Krogel","sequence":"additional","affiliation":[{"name":"Material Science and Technology Division, Oak Ridge National Laboratory 4 , Oak Ridge, Tennessee 37831, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. Chandler","family":"Bennett","sequence":"additional","affiliation":[{"name":"Material Science and Technology Division, Oak Ridge National Laboratory 4 , Oak Ridge, Tennessee 37831, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3618-6092","authenticated-orcid":false,"given":"Olle","family":"Heinonen","sequence":"additional","affiliation":[{"name":"Materials Science Division, Argonne National Laboratory 5 , Argonne, Illinois 60439, USA"},{"name":"Northwestern-Argonne Institute for Science and Engineering, Northwestern University 6 , Evanston, Illinois 60208, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7170-2902","authenticated-orcid":false,"given":"Panchapakesan","family":"Ganesh","sequence":"additional","affiliation":[{"name":"Center for Nanophase Materials Sciences Division, Oak Ridge National Laboratory 3 , Oak Ridge, Tennessee 37831, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1643-0358","authenticated-orcid":false,"given":"Brenda","family":"Rubenstein","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Brown University 1 , Providence, Rhode Island 02912, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2022,1,7]]},"reference":[{"key":"2023081000241054100_c1","doi-asserted-by":"publisher","first-page":"aac9439","DOI":"10.1126\/science.aac9439","article-title":"2D materials and van der Waals heterostructures","volume":"353","year":"2016","journal-title":"Science"},{"key":"2023081000241054100_c2","doi-asserted-by":"publisher","first-page":"2002672","DOI":"10.1002\/adfm.202002672","article-title":"Moir\u00e9-pattern-tuned electronic structures of van der Waals heterostructures","volume":"30","year":"2020","journal-title":"Adv. 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