Journal
PHYSICS OF THE EARTH AND PLANETARY INTERIORS
Volume 166, Issue 1-2, Pages 77-82Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.pepi.2007.11.004
Keywords
iron-bearing; MgSiO3-perovskite and post-perovskite; Ab initio method; phase transition; electronic and spin transitions
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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 Fe-Mg-Fe-Si 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. (C) 2007 Elsevier B.V. All rights reserved.
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