Fig. 4

Calculated band structure and density of state of β-Bi4I4. a–e Band structure of β-Bi4I4 at 0, 2.4, 6.0, 11.1, and 13.3 GPa, respectively. The size of red (blue) filled circles represents the fraction of Bi1 (Bi2) 5p states. Band inversion clearly occurs between the Bi1 5p and Bi2 5p states. The dashed line represents the Fermi level. f Evolution of the electronic density of states with increasing pressure