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- W2023210894 abstract "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." @default.
- W2023210894 created "2016-06-24" @default.
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- W2023210894 date "2008-01-01" @default.
- W2023210894 modified "2023-10-16" @default.
- W2023210894 title "Local structure and electronic–spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle" @default.
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- W2023210894 doi "https://doi.org/10.1016/j.pepi.2007.11.004" @default.
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