Browsing by Subject "AB INITIO SIMULATIONS"
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Browsing by Subject "AB INITIO SIMULATIONS"
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(2006)Using ab initio simulations, we investigated the valence and spin states of iron impurities in the perovskite (Pv) and post-perovskite (PPv) polymorphs of MgSiO3. In agreement with the previous experimental work, we find ...
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