Electronic spin transitions in iron-bearing MgSiO3 perovskite
Electronic spin transitions in iron-bearing MgSiO3 perovskite
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DOI：
10.1016/j.epsl.2006.10.035
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发表时间：
2007-01
影响因子：
5.3
通讯作者：
S. Stackhouse;J. Brodholt;G. D. Price
中科院分区：
文献类型：
--
作者：
S. Stackhouse;J. Brodholt;G. D. Price
用从头算方法在0 K和40 - 160 GPa压力范围内测定了Mg_（0.9375）Fe_（0.0625）SiO_3、Mg_（0.8750）Fe_（0.1250）SiO_3和Mg_（0.9375）Fe_（0.0625）SiO_3钙钛矿中铁的电子自旋态。结果表明，三价铁表现出约60 - 160 GPa之间的宽范围的自旋转变压力，而亚铁具有窄得多的跨度，约130 - 145 GPa之间。一般来说，最低的自旋跃迁压力与能量最有利的取代构型有关，其中铁原子最接近。自旋态对计算的弹性性质的影响很小。
The electronic spin state of iron in perovskites with the chemical composition Mg0.9375Fe0.0625SiO3, Mg0.8750Fe0.1250SiO3and Mg0.9375Fe0.0625Si0.9375Fe0.0625O3, have been determined at 0 K and various pressures between 40–160 GPa, using ab initio methods. The results indicate that ferric iron exhibits a wide range of spin transition pressures between about 60–160 GPa, while ferrous iron has a much narrower span, between about 130–145 GPa. In general, the lowest spin transition pressures are associated with the most energetically favorable substitution configurations, where iron atoms are closest together. The effect of spin state on calculated elastic properties is found to be small.