Pressure-driven metal-insulator transition in hematite from dynamical mean-field theory.
The local density approximation combined with dynamical mean-field theory is applied to study the paramagnetic and magnetically ordered phases of hematite Fe2O3 as a function of volume. As the volume is decreased, a simultaneous first-order insulator-metal and high-spin to low-spin transition occurs close to the experimental value of the critical volume. The high-spin insulating phase is destroyed by a progressive reduction of the spectral gap with increasing pressure, upon closing of which the high-spin phase becomes unstable. We conclude that the transition in Fe2O3 at approximately 50 GPa can be described as an electronically driven volume collapse.
Kunes
J
J
Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany.
Korotin
Dm M
DM
Korotin
M A
MA
Anisimov
V I
VI
Werner
P
P