dc.contributor.author | Gonçalves, JN | |
dc.contributor.author | Phillips, AE | |
dc.contributor.author | Li, W | |
dc.contributor.author | Stroppa, A | |
dc.date.accessioned | 2021-02-04T10:41:08Z | |
dc.date.available | 2021-02-04T10:41:08Z | |
dc.date.issued | 2020-12-01 | |
dc.identifier.citation | Gonçalves, João N. et al. "First-Principles Study Of Structure And Magnetism In Copper(II)-Containing Hybrid Perovskites". Crystals, vol 10, no. 12, 2020, p. 1129. MDPI AG, doi:10.3390/cryst10121129. Accessed 4 Feb 2021. | en_US |
dc.identifier.uri | https://qmro.qmul.ac.uk/xmlui/handle/123456789/70107 | |
dc.description.abstract | We report a first-principles study of hybrid organic–inorganic perovskites with formula [A]Cu(H2 POO)3 (A = triazolium (Trz) and guanidinium (Gua), and H2 POO− = hypophosphite), and [HIm]Cu(HCO2)3 (HIm = imidazolium cation, HCO−2 = 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. | en_US |
dc.format.extent | 1 - 10 | |
dc.publisher | MDPI | en_US |
dc.relation.ispartof | Crystals | |
dc.rights | © 2020, The Author(s) | |
dc.rights | This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. | |
dc.rights | Attribution 3.0 United States | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/us/ | * |
dc.title | First-principles study of structure and magnetism in copper(Ii)-containing hybrid perovskites | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.3390/cryst10121129 | |
pubs.issue | 12 | en_US |
pubs.notes | Not known | en_US |
pubs.publication-status | Published | en_US |
pubs.volume | 10 | en_US |
rioxxterms.funder | Default funder | en_US |
rioxxterms.identifier.project | Default project | en_US |
qmul.funder | Electric and magnetic ordering in functional framework materials::Royal Society | en_US |