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Local structure and electronic-spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
2008 (English)In: Physics of the Earth and Planetary Interiors, ISSN 0031-9201, E-ISSN 1872-7395, Vol. 166, no 1-2, 77-82 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2008. Vol. 166, no 1-2, 77-82 p.
Keyword [en]
iron-bearing, MgSiO3-perovskite and post-perovskite, Ab initio method, phase transition, electronic and spin transitions
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-112399DOI: 10.1016/j.pepi.2007.11.004ISI: 000253617500007OAI: oai:DiVA.org:uu-112399DiVA: diva2:286157
Available from: 2010-01-14 Created: 2010-01-13 Last updated: 2017-12-12

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Ahuja, Rajeev

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