Abstract
We propose a new scenario for the magnetic collapse under pressure in ferropericlase (FP) ()O without the presence of intermediate spin state, which contradicts the mechanism proposed in (2013 Phys. Rev. B 87 165113). This scenario is supported by results of combined local density approximation + dynamical mean-field theory method calculations for the paramagnetic phase at ambient and high pressures. At ambient pressure, calculation gave ()O as an insulator with Fe 3d-shell in high-spin state. Experimentally observed high-spin to low-spin state transition of the ion in the pressure range of 35–75 GPa is successfully reproduced in our calculations. The spin crossover is characterized by coexistence of ions in high and low spin state but intermediate spin state is absent in the whole pressure range. Moreover, the probability of Fe ion configuration with grows with pressure due to shortening of metal–oxygen distance. Also, no metal–insulator transition was obtained up to the pressure 140 GPa in agreement with experiment.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
