initio study of the composition dependence of the pressure-induced spin crossover in perovskite ( Mg 1 − x , Fe x ) SiO 3

@inproceedings{Bengtson2010initioSO,
  title={initio study of the composition dependence of the pressure-induced spin crossover in perovskite ( Mg 1 − x , Fe x ) SiO 3},
  author={Amelia Bengtson and Kristin Persson and Dane Morgan},
  year={2010}
}
We present ab initio calculations of the zero-temperature iron highto low-spin crossover in (Mg1−xFex)SiO3 perovskite at pressures relevant to Earth's lower mantle. Equations of state are fit for a range of compositions and used to predict the Fe spin transition pressure and associated changes in volume and bulk modulus.We predict a dramatic decrease in transition pressure as Fe concentration increases. This trend is contrary to that seen in ferropericlase, and suggests the energetics for spin… CONTINUE READING
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