Shifting of Fermi Level and Realization of Topological Insulating Phase in the Oxyfluoride BaBiO${}_2$F

Abstract

The disadvantage of BaBiO${}_3$ of not being a topological insulator despite having symmetry protected Dirac state is overcome by shifting the Fermi level (E${}_F$) via fluorination. The DFT calculations reveal that the fluorination neither affects the spin-orbit coupling nor the parity of the states, but it acts as a perfect electron donor to shift the E${}_F$. We find that 33 % fluorination is sufficient to shift the E${}_F$ by $\sim$ 2 eV so that the invariant Dirac state lies on it to make BaBiO${}_2$F a topological insulator. The fluorinated cubic compound can be experimentally synthesized as the phonon studies predict dynamical stability above $\sim$ 500 K. Furthermore, the Dirac states are found to be invariant against the low-temperature phase lattice distortion which makes the structure monoclinic. The results carry practical significance as they open up the possibility of converting the family of superconducting oxides, ABiO${}_3$ (A = Na, K, Cs, Ba, Sr, Ca), to real topological insulator through appropriate fluorination.