Fig. 5: Variable-cell climbing image nudged elastic band calculations for transforming one layer of β-Ti3O5 from β-like to λ-like structural motifs.
a Employed initial structure of β-Ti3O5 including 288 atoms. b Computed relative energies (in electron volt per formula unit, i.e., eV/f.u.) as a function of normalized transformation coordinate for two pathways. Path I denotes that the transformation proceeds in a concerted manner, whereas Path II indicates that the transformation initiates from nucleation and then proceeds via intermediate phases. c Final structure of the transformation. d Selected structures along Path I. e Selected structures along Path II. Note that for a better presentation, only the atoms inside the dashed rectangle in a are shown, and the atoms are color-coded according to the magnitude of displacements relative to the initial β-Ti3O5 phase. The large and small balls represent the Ti and O atoms, respectively. Source data are provided as a Source Data file. The structure models used are provided in Supplementary Data 1.
