Fig. 3: Competing electronic structures via interaction annealing. | npj Computational Materials

Fig. 3: Competing electronic structures via interaction annealing.

From: ‘Interaction annealing’ to determine effective quantized valence and orbital structure: an illustration with ferro-orbital order in WTe2

Fig. 3

Illustration of competing structures under the symmetric 1T structure of WTe2, through a smooth evolution of a total energy (for 4 chemical formula units) upon reduction of U and b local minimum in the energy contour against density matrices. The inset highlights the destabilization of some of the structures, corresponding to the vanishing of local energy minimum in (b). Due to the large energy scale of intra-atomic physics, configurations of distinct local structures separate into four groups, OP2+LS2 (red), HS3 (green), OP3 (blue), and LS4 (yellow) [c.f. Fig. 2d], but less sensitive to long-range ferro-orbital (FO), anti-ferro-orbital (AFO), ferromagnetic (FM), and antiferromagetic (AFM) long-range orders.

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