First-principles calculations on structural, magnetic and electronic properties of oxygen doped BiF3

► O substitution at the tetrahedral site of F is energetically more favorable in the case of O-doped BiF3. ► Bi4OF11 (II) exhibits magnetic character due to O doping and its total magnetic moment is 0.904 μB. ► Bi4OF11(II) shows half-metallic ground states and the band gap is 0.22 eV. ► O doping weakens the ionic bond between Bi and F atoms in BiF3.