Fig. 10: Frozen phonon bandstructure. | npj Computational Materials

Fig. 10: Frozen phonon bandstructure.

From: Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5

Fig. 10

PBE+G0W0 calculation using the mean-squared displacement at T = 0 K along different phonon eigenvectors in both positive and negative direction. The bandstructure couples strongly to the B2g phonon modes II and IV at 2 and 3.4 THz, which exhibit the characteristic shearing of the Ta atoms. The figure has been adapted from our work in ref. 28.

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