Fig. 10: Evolution of the electronic and total energy landscape of NdNiO3 as a function of electronic temperature. | Communications Physics

Fig. 10: Evolution of the electronic and total energy landscape of NdNiO3 as a function of electronic temperature.

From: Quantifying the role of the lattice in metal–insulator phase transitions

Fig. 10

a Electronic free energy as function of electronic disproportionation ΔN computed for NdNiO3 at temperatures from 290 to 1160 K. b Total free energy computed for bulk NdNiO3 for the same temperature range. c Total expanded view of total free energy for bulk NdNiO3 at temperatures close to the transition. d Optimal bond disproportionation Q, as obtained by a linear transformation from the electronic disproportionation ΔN, using the lattice stiffness K and electron-lattice coupling term g: Q(T) = \({{\Delta }}N(T)\frac{g}{2K}\). Data for fits provided in Supplementary Note 1.

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