Fig. 6: Electronic structure.
From: Topotactic fluorination of intermetallics as an efficient route towards quantum materials
Electronic band structure of LaFeSiFx along a high symmetry path in the Brillouin zone with the Fe-3d character indicated in blue. The symbols correspond to direct supercell calculations for x = 1/8 (a) and x = 7/8 (b) with the structural parameters of the x = 0.09 and x = 0.85 crystals respectively. The lines indicate the bands of the LaFeSi precursor and of the LaFeSiF end-member, computed also with the same x = 0.09 and x = 0.85 single-crystal parameters respectively. The difference between these plots reveals non-stoichiometric effects; in particular, low-energy defect-like states associated to the LaFx spacer and consolidated vs incipient portions of the Fe-3d Fermi surface around M (also related to the specific properties of the F atom).
