Figure 2: Electron density maps and the phonon modes of λ-Ti3O5 and β-Ti3O5.
From: External stimulation-controllable heat-storage ceramics
(a) Visualized electron density maps (isosurface 0.45e Å−3) of λ-Ti3O5 (upper) and β-Ti3O5 (lower) obtained using MEM from the XRPD patterns. (b) Phonon density of state (DOS) for λ-Ti3O5 (upper) and β-Ti3O5 (lower). Blue, light blue and grey areas indicate the contributions from phonons due to Ti, O, and the total phonon DOS, respectively for λ-Ti3O5 (upper). Red, orange and grey areas indicate the contributions from phonons due to Ti, O and the total phonon DOS, respectively, for β-Ti3O5 (lower). (c) Schematic illustration of the Bu phonon mode at 445.8 cm−1 for λ-Ti3O5 (upper) and the Bu phonon mode at 226.7 cm−1 for β-Ti3O5 (lower). Arrows and their lengths indicate the direction of the movement of the atoms and the relative amplitude of oscillation, respectively (see Supplementary Movies 1 and 2).
