Fig. 2: Electronic structures and oxidation state analysis of electride Li10AuF.
From: Li-F polarity-driven stabilization of −VII oxidation state of gold at high pressure
a, d Electronic band structures projected by partial atomic orbitals in Li10AuF and the hypothetical model of Li10AuFO, respectively. The number of electronic bands is marked with corresponding colors on the right side. b Band-decomposed charge density corresponding to the three highest-energy Au 6p bands and the higher-energy IAE band, as labeled i-iv in (a). c Projected density of density (PDOS) of Li10AuF at 150 GPa (F 2p states are shown in the inset). e Schematic valence electron configurations of Au, IAE, F, and O atoms in Li10AuF and Li10AuFO. Intrinsic valence electrons are denoted in black, while electrons donated by Li atoms are shown in red. f PDOS comparison between X 6p in Li0XF0 (X = Po, At, and Rn) and Au 6p in Li10AuF at 200 GPa.
