Fig. 5: Energy landscapes by first-principles calculations.
From: All-temperature barocaloric effects at pressure-induced phase transitions
a, b Phonon dispersion of the monoclinic I (at 0 GPa) and rhombohedral (at 1 GPa) phases, respectively. c Total and atom-resolved phonon density of states of the two KPF6 phases. d Energy-volume curves. e Enthalpy-pressure curves at 0 K. f Computed enthalpy at 0 K and 1 GPa as a function of the normalized transformation coordinate for the phase transitions from the monoclinic I phase to the rhombohedral phase.
