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Phys.: Condens. Matter"],"published-print":{"date-parts":[[2026,8,21]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    CrOCl is a van der Waals-layered insulator with an antiferromagnetic ground state, making it a promising platform for exfoliation and the exploration of low-dimensional magnetism. An accurate\n                    <jats:italic>ab initio<\/jats:italic>\n                    description is therefore essential. Previous density-functional studies have shown that DFT+\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                          <mml:mi>U<\/mml:mi>\n                        <\/mml:mrow>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    calculations may erroneously favor ferromagnetic order depending on the choice of parametrization, an issue that cannot be remedied by simply adjusting the value of\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                          <mml:mi>U<\/mml:mi>\n                        <\/mml:mrow>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    . Here, we demonstrate that an explicit Hubbard correction is unnecessary: the Perdew\u2013Burke\u2013Ernzerhof (PBE) functional correctly reproduces the AFM ground state while simultaneously improving the description of structural properties. Moreover, PBE provides a reliable account of the electronic structure. These findings clarify the role of correlation effects in CrOCl and may explain the apparent discrepancy between different DFT+\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                          <mml:mi>U<\/mml:mi>\n                        <\/mml:mrow>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    parametrizations.\n                  <\/jats:p>","DOI":"10.1088\/1361-648x\/ae8fad","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T22:55:08Z","timestamp":1784847308000},"page":"335801","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Magnetic, structural, and electronic properties of CrOCl with the PBE functional"],"prefix":"10.1088","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3767-8961","authenticated-orcid":true,"given":"Brahim","family":"Marfoua","sequence":"first","affiliation":[{"name":"Link\u00f6ping University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1457-8949","authenticated-orcid":false,"given":"Mohammad","family":"Amirabbasi","sequence":"additional","affiliation":[{"name":"Technical University of Darmstadt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7563-1494","authenticated-orcid":true,"given":"Marcus","family":"Ekholm","sequence":"additional","affiliation":[{"name":"Link\u00f6ping University"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2026,8,17]]},"reference":[{"key":"cmae8fadbib1","doi-asserted-by":"publisher","first-page":"47","DOI":"10.1038\/s41586-018-0631-z","type":"journal-article","volume":"563","author":"Burch","year":"2018","journal-title":"Nature"},{"key":"cmae8fadbib2","doi-asserted-by":"publisher","first-page":"408","DOI":"10.1038\/s41565-019-0438-6","type":"journal-article","volume":"14","author":"Gibertini","year":"2019","journal-title":"Nat. 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