{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T05:18:33Z","timestamp":1735276713289,"version":"3.32.0"},"reference-count":37,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2024,1,13]],"date-time":"2024-01-13T00:00:00Z","timestamp":1705104000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,5,30]]},"abstract":"Abstract<\/jats:title>The KScF perovskite has been used as a model for investigating the relative importance of the Jahn\u2010Teller (JT) lift of degeneracy, the ScF octahedra rotation (OR), and the quadrupole\u2010quadrupole interaction linked to different occupancy of the Sc t subshell in various sites of the unit cell (orbital ordering, OO). The group\u2010subgroup sequence , , , and , supplemented by and , has been explored by using an Gaussian type basis set, hybrid functionals, and the CRYSTAL17 code. The JT lift of degeneracy provides a stabilization about 5 times larger than the sum of the OO and OR effects. The energy gained in the transition from to , consisting in a rotation of the octahedra around the axis, is 1077 E. From to , additional rotations around the and axes are possible, and the Sc electron can occupy a different t orbital, with a total energy reduction of 2318 E. The rotation of the octahedra reduces the strength of superexchange: in going from to the G\u2010AFM stabilization with respect to FM shrinks by a factor 4.<\/jats:p>","DOI":"10.1002\/jcc.27306","type":"journal-article","created":{"date-parts":[[2024,1,13]],"date-time":"2024-01-13T09:30:31Z","timestamp":1705138231000},"page":"1067-1077","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Jahn\u2010Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF\u20093 as a model system"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6316-684X","authenticated-orcid":false,"given":"F.","family":"Pascale","sequence":"first","affiliation":[{"name":"Universit\u00e9 de Lorraine\u2013Nancy, CNRS, LEMTA Nancy France"}]},{"given":"P.","family":"D'Arco","sequence":"additional","affiliation":[{"name":"Sorbonne Universit\u00e9, CNRS\u2010INSU, Institut des Sciences de la Terre, ISTeP UMR 7193 Paris France"}]},{"given":"S.","family":"Leb\u00e8gue","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lorraine\u2013Nancy, CNRS, LPCT, UMR 7019 Nancy France"}]},{"given":"R.","family":"Dovesi","sequence":"additional","affiliation":[{"name":"Accademia Delle Science di Torino Torino Italy"}]}],"member":"311","published-online":{"date-parts":[[2024,1,13]]},"reference":[{"volume-title":"Perovskites: Modern and ancient","year":"2002","author":"Mitchell R. 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