{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T03:28:59Z","timestamp":1760239739803,"version":"build-2065373602"},"reference-count":33,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2020,12,11]],"date-time":"2020-12-11T00:00:00Z","timestamp":1607644800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"HPC-EUROPA3","award":["INFRAIA-2016-1-730897"],"award-info":[{"award-number":["INFRAIA-2016-1-730897"]}]},{"name":"Royal 292 Society (UK)","award":["IES\\R1\\180034"],"award-info":[{"award-number":["IES\\R1\\180034"]}]},{"name":"CICECO-Aveiro Institute of Materials","award":["UIDB\/50011\/2020 & 291 UIDP\/50011\/2020"],"award-info":[{"award-number":["UIDB\/50011\/2020 & 291 UIDP\/50011\/2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Crystals"],"abstract":"<jats:p>We report a first-principles study of hybrid organic\u2013inorganic perovskites with formula [A]Cu(H2POO)3 (A = triazolium (Trz) and guanidinium (Gua), and H2POO\u2212 = hypophosphite), and [HIm]Cu(HCO2)3 (HIm = imidazolium cation, HCO2\u2212 = formate). The triazolium hypophosphite and the formate have been suggested as possible ferroelectrics. We study the fully relaxed structures with different magnetic orderings and possible phonon instabilities. For the [Trz]Cu hypophosphite, the Trz cation is shown to induce large octahedral distortions due to the Jahn-Teller effect, with Cu-O long-bond ordering along two perpendicular directions, which is correlated with antiferromagnetic ordering and strongly one-dimensional. We find that the structure is dynamically stable with respect to zone-center distortions, but instabilities appear along high symmetry lines in the Brillouin zone. On the other hand, for the [HIm]Cu formate, large octahedral distortions are found, with large Cu-O bonds present in half of the octahedra, in this case along a single direction, and correspondingly, the magnetism is almost two-dimensional.<\/jats:p>","DOI":"10.3390\/cryst10121129","type":"journal-article","created":{"date-parts":[[2020,12,13]],"date-time":"2020-12-13T20:56:57Z","timestamp":1607893017000},"page":"1129","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9057-378X","authenticated-orcid":false,"given":"Jo\u00e3o N.","family":"Gon\u00e7alves","sequence":"first","affiliation":[{"name":"Department of Physics and CICECO, University of Aveiro, 3810-193 Aveiro, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4225-0158","authenticated-orcid":false,"given":"Anthony E.","family":"Phillips","sequence":"additional","affiliation":[{"name":"School of Physics and Astronomy, Queen Mary University of London, London E1 4NS, UK"}]},{"given":"Wei","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering &amp; Tianjin Key Laboratory of Metal and Molecule-Based Material Chemistry, Nankai University, Tianjin 300350, China"}]},{"given":"Alessandro","family":"Stroppa","sequence":"additional","affiliation":[{"name":"CNR-SPIN c\/o Department of Physical and Chemical Sciences, University of L\u2019Aquila, Via Vetoio, 67100 Coppito, Italy"}]}],"member":"1968","published-online":{"date-parts":[[2020,12,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"6062","DOI":"10.1038\/srep06062","article-title":"Cross coupling between electric and magnetic orders in a multiferroic metal\u2013organic framework","volume":"4","author":"Tian","year":"2015","journal-title":"Sci. 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