Origin of the magnetic bistability in molecule-based magnets: a first-principles bottom-up study of the TTTA crystal

Several first-principles bottom-up investigations of the TTTA (1,3,5-trithia-2,4,6-triazapentalenyl) crystal are conducted to explain the magnetic bistability exhibited by the molecule-based magnets. The observed bistability is shown to be a result of the coexistence of monoclinic high temperature and triclinic low temperature phases.