Spin crossover in ferropericlase from first-principles molecular dynamics.

@article{Holmstroem2015SpinCI,
  title={Spin crossover in ferropericlase from first-principles molecular dynamics.},
  author={Eirik Holmstroem and Lars P Stixrude},
  journal={Physical review letters},
  year={2015},
  volume={114 11},
  pages={117202}
}
Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse from a magnetic to nonmagnetic spin state. We present a finite-temperature first-principles phase diagram of this spin crossover, finding a broad pressure range with coexisting magnetic and nonmagnetic ions due to favorable enthalpy of mixing of the two. Furthermore, we find the electrical conductivity of the mineral to reach semimetallic… CONTINUE READING
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