Fig. 3: G0W0 bandstructure of monoclinic Ta2NiSe5. | npj Computational Materials

Fig. 3: G0W0 bandstructure of monoclinic Ta2NiSe5.

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

Fig. 3

Bandstructure of the monoclinic geometry of TNSe after performing a G0W0 calculation starting from the DFT groundstate of TNSe using the PBE (a) and the HSE03 hybrid functional (b). While the bandgaps are all within a small range of 100 to 163 meV, the valence band dispersions differ depending on the functional used for the initial wavefunctions. a has been adapted from our work in ref. 28.

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