Local structure and electronic spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle

Details Local structure and electronic spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle Local structure and electronic spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle

Jan 2008

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2008pepi..166...77f&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 166, Issue 1-2, p. 77-82.

Physics

2

Scientific paper

We report first-principles electronic structure calculations on the structural and electronic spin behaviours of Fe-bearing MgSiO3 crystals up to the pressure of Earth's mantle. The transition pressure of the Fe-bearing MgSiO3 from the orthorhombic perovskite (OPv) to the orthorhombic post-perovskite (OPPv) phase decreases with increasing Fe concentration. The lattice distortion has impacts on the electronic spin behaviour of the Fe ions in the PVs. The spin-polarizations of the Fe ions in the (Fe,Mg)SiO3 OPvs and OPPvs keep unchanged up to the pressures in the lower mantle. Meanwhile, the Fe-bearing MgSiO3 OPv containing FeMgFeSi pairs exhibits multiple-magnetic moments co-existing in a large pressure range (from about 78 to 110 GPa), and finally becomes non-magnetic at pressure higher than 110 GPa. These results provide a mechanism to understand the recent experimental results about Fe valence states and the electronic transitions of the Fe-bearing MgSiO3 under high pressure.

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