Mechanism of magnetic moment collapse under pressure in ferropericlase

N. A. Skorikov, A. O. Shorikov, S. L. Skornyakov, M. A. Korotin, V. I. Anisimov

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12 Citations (Scopus)

Abstract

We propose a new scenario for the magnetic collapse under pressure in ferropericlase (FP) (Fe1/4Mg3/4)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 (Fe1/4Mg3/4)O as an insulator with Fe 3d-shell in high-spin state. Experimentally observed high-spin to low-spin state transition of the Fe2+ ion in the pressure range of 35-75 GPa is successfully reproduced in our calculations. The spin crossover is characterized by coexistence of Fe2+ ions in high and low spin state but intermediate spin state is absent in the whole pressure range. Moreover, the probability of Fe ion d7 configuration with grows with S=1 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.

Original languageEnglish
Article number275501
JournalJournal of Physics Condensed Matter
Volume27
Issue number27
DOIs
Publication statusPublished - 15 Jul 2015
Externally publishedYes

Keywords

  • dynamical mean-field theory
  • high pressure
  • spin crossover

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