Ferrous iron in post-perovskite from first-principles calculations

We investigate by first-principles calculations the effect of ferrous iron, Fe2+, on the structure and the equation of state Of MgSiO3 post-perovskite. We find that ferrous iron is high-spin over the pressure range of the mantle assuming a ferromagnetic structure. The bulk modulus and the specific volume increase with the addition of ferrous iron to MgSiO3. We find that Fe partitions preferentially to post-perovskite and broadens the two-phase pressure range. (C) 2008 Elsevier B.V. All rights reserved.