Transition of iron ions from high-spin to low-spin state and pressure-induced insulator-metal transition in hematite Fe2O3

For the analysis of the electron structure of hematite under pressure, methods of the generalized transition state and local electron density approximation combined with the dynamical mean-field theory have been used. The transition of iron ions from the high-spin to low-spin state and the insulator-metal transition observed in Fe2O3 at high pressures have been considered. It is shown that in the low-symmetry crystal structure of Fe2O3 experimentally revealed at high pressures a low-spin metallic state is also preferable. The theoretical results obtained agree well with experimental data