Frustrated magnetic interactions in a cyclacene crystal
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http://hdl.handle.net/10045/121003
Title: | Frustrated magnetic interactions in a cyclacene crystal |
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Authors: | Ortiz-Cano, Ricardo | Sancho-Garcia, Juan-Carlos | Fernández-Rossier, Joaquín |
Research Group/s: | Grupo de Nanofísica | Química Cuántica |
Center, Department or Service: | Universidad de Alicante. Departamento de Física Aplicada | Universidad de Alicante. Departamento de Química Física |
Keywords: | Cyclacene crystal | Magnetism | Density functional theory |
Knowledge Area: | Física Aplicada | Química Física | Física de la Materia Condensada |
Issue Date: | 19-Jan-2022 |
Publisher: | American Physical Society |
Citation: | Physical Review Materials. 2022, 6: 014406. https://doi.org/10.1103/PhysRevMaterials.6.014406 |
Abstract: | We study the emergence of magnetism and its interplay with structural properties in a two-dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two unpaired electrons in two topological protected zero modes, at the top and bottom carbon rings that form the molecule. We show that, in the gas phase, electron repulsion promotes an open-shell singlet with strong intramolecular antiferromagnetic exchange. We consider a closed packing triangular lattice crystal phase and we find a strong dependence of the band structure and magnetic interactions on the rotation angle of the cyclacenes with respect to the crystal lattice vectors. The orientational ground state maximizes the intermolecular hybridization, yet local moments survive. Intermolecular exchange is computed to be antiferromagnetic, and DFT predicts a broken symmetry 120∘ spin phase reflecting the frustration of the intermolecular spin coupling. Thus, the cyclacene crystal realizes a bilayer of two antiferromagnetically coupled S = 1/2 triangular lattices. Our results provide a bottom-up route towards carbon based strongly correlated platforms in two dimensions. |
Sponsor: | We acknowledge funding support from Ministry of Science and Innovation of Spain (Grants No. PID2019-106114GB-I00 and No. PID2019-109539GB), Generalitat Valenciana and Fondo Social Europeo (Grant No. ACIF/2018/175), Generalitat Valenciana (Grant No. Prometeo2017/139), and FEDER/Junta de Andalucía Consejería de Transformación Económica, Industria, Conocimiento y Universidades, Grant No. PY18-4834. |
URI: | http://hdl.handle.net/10045/121003 |
ISSN: | 2475-9953 |
DOI: | 10.1103/PhysRevMaterials.6.014406 |
Language: | eng |
Type: | info:eu-repo/semantics/article |
Rights: | © 2022 American Physical Society |
Peer Review: | si |
Publisher version: | https://doi.org/10.1103/PhysRevMaterials.6.014406 |
Appears in Collections: | INV - Grupo de Nanofísica - Artículos de Revistas INV - QC - Artículos de Revistas |
Files in This Item:
File | Description | Size | Format | |
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Ortiz_etal_2022_PhysRevMaterials.pdf | 1,36 MB | Adobe PDF | Open Preview | |
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