Fig. 1 | npj Computational Materials

Fig. 1

From: Predicting the structure and stability of titanium oxide electrides

Fig. 1

Band structure (left panel) and projected density of states (PDOS) (right panel) of P-3m1 phase of Ti2O at ambient pressure. The dispersive band (red line) crossing the Fermi level (Ef) represents the “interstitial band”, which is mainly composed of the 0D electrons confined in the interstitial regions as shown in Fig. 2a. The red line in the right panel denotes the contributions attributed to the virtual orbitals of the interstitial area. The black dashed lines in left and right panel indicate the Fermi level, marked as Ef

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