Fig. 4
From: Unconventional slowing down of electronic recovery in photoexcited charge-ordered La1/3Sr2/3FeO3
Results of DFT + U calculations. a The total energy curve calculated using DFT + U as a function of the Fe–O bond length difference δa (see inset Fig. 1b) along [111] axis at various Bohr magnetons (μB). The curves with 3.3 and 3.344 μB was obtained by U = 3.7 eV and 3.8 eV in DFT + U while fixing the U / J ratio. The arrays of blue diamonds represent the ordering of the small and large oxygen octahedrons around δa = ± 0.06 Å. b The schematic energy potential surfaces for the typical first-order phase transition at various temperatures. c The energy potential surface for LSFO shows the degenerate charge ordered states (order 1 and order 2) around the transition temperature. Eb is the energy barrier between two competing charge-ordered states.  F'' is the second derivative of total energy
