Isotopic fractionation of Mg between dominant minerals across phase transition boundaries in the Earth’s mantle: Effect of Fe and site symmetry

Description

1. Optimized crystal structure of bridgmanite, ringwoodite, forsterite. 2. Vibrational density of states of post-perovskite at 100 GPa. 3. Gamma point frequencies of Mg isotopes for ringwoodite and forsterite.

Steps to reproduce

Crystal structures are obtained using density functional theory. Vibrational frequencies are obtained using density functional perturbation theory.

Institutions

• Indian Institute of Science Education and Research Kolkata

  West Bengal, Kolkata

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