Francese, TommasoRibas Ariño, JordiNovoa Vide, Juan J.Havenith, Remco W. A.Broer, RiaGraaf, Coen deDeumal i Solé, Mercè2020-03-272020-03-272018-07-121463-9076https://hdl.handle.net/2445/154183Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. The First-Principles Bottom-Up study herein presented aims at elucidating the key factors behind the different magnetic response of the low and high temperature phases of four different switchable dithiazolyl (DTA)-based compounds. The drastic change in the magnetic response upon spin transition is always due to changes in the JAB magnetic interactions between adjacent radicals along the π-stacks of the crystal, which in turn are driven mostly by changes in interplanar distance and degree of lateral slippage, according to the interpretation of a series of magneto-structural correlation maps. Furthermore, specific geometrical dispositions have been recognized as a ferromagnetic fingerprint in such correlations. Our results thus show that a proper substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions.11 p.application/pdfeng(c) Francese, Tommasso et al., 2018SulfursPolímersSulfidesPolymersinfo:eu-repo/semantics/article6812852020-03-27info:eu-repo/semantics/openAccess