Effects of vacancy defects on Fe properties incorporated in MgO.
作者： Kaishuai Yang , Xianlong Wang , Jie Zhang , Ya Cheng , Chuanguo Zhang
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摘要: Distributions of Fe in MgO containing Mg vacancy, O and Schottky defect are investigated based on the density functional theory (DFT). Our results show that since vacancy will remove electrons from MgO, tends to get close but far vacancy. The can decrease magnetic moment iron change its valence state 2+ 3+, which leads ~5% Fe–O bond length comparable effect 30 GPa external pressure. Furthermore, incorporation increase concentration especially environment Earth's lower mantle, where ~20 mol% Fe-bearing locates at extreme high temperature conditions.
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