Fig. 3: Local quantities versus β for the L = 10 system. | npj Computational Materials

Fig. 3: Local quantities versus β for the L = 10 system.

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

Fig. 3

a The total density of holes on the O 2pσ orbitals (black circles) remains approximately independent of β as the temperature is lowered below Tcdw. The hole densities on the Bi 6s orbital A and B sublattices, \(\langle {n}_{6{{{\rm{s}}}}}^{{{{\rm{A}}}}}\rangle\) and \(\langle {n}_{6{{{\rm{s}}}}}^{{{{\rm{B}}}}}\rangle\), respectively, bifurcate near Tcdw, indicating the onset of charge order. b The inset shows the root mean square fluctuations in the phonon position as measured in the presence (black circles) and the absence of interactions, αsp = 0 (dashed line). The main figure displays the difference between these two quantities, with an inflection point occurring near Tcdw. The error bars in this figure are the standard deviation of the mean of our measurements.

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