Fig. 5: Sweep through on-site energy difference Δϵ = (ϵp − ϵs). | npj Computational Materials

Fig. 5: Sweep through on-site energy difference Δϵ = (ϵp − ϵs).

From: A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

Fig. 5

Results were collected on an L = 4 lattice at inverse temperature β = 18 eV−1. The vertical dashed lines indicate the ab initio value of Δϵ. a The total hole density on the O 2pσ orbitals (cyan) and the Bi 6s orbitals versus Δϵ. Near Δϵ ≈ −1.7 eV, these two hole densities are commensurate. b The structure factor S6s−6s(qcdw) monotonically increases with Δϵ. c The renormalized phonon energy of the Ω(qcdw, 0) mode has a local minimum near Δϵ ≈ −1.7 eV. The black line is a guide for the eye. The error bars in this figure are the standard deviation of the mean of our measurements.

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