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Computed charge density for FeO within the local density
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Computed charge density for FeO within the local density approximation

June 11, 2010
Computed charge density for FeO within the local density approximation, with spherical ions subtracted. The colors represent the spin density, showing the antiferromagnetic ordering. The strong d-lobes on the irons are apparent, and strongly effect elastic and partitioning behavior. This image uses fundamental quantum physics to show where the electrons in iron oxide (FeO) are. Iron is an important component of most minerals in the Earth. Iron's influence on mineral properties at high pressures is crucial to understanding the behavior of the deep Earth. Current electronic structure methods fail to describe FeO correctly. These methods predict, for example, that iron oxide is metallic when it is actually insulating. In a grant funded by the NSF's Collaborations in Mathematical Geoscience Program, researcher Ronald Cohen of the Carnegie Institution of Washington and his collaborators aim to go beyond the current state-of-the-art method and develop and apply more accurate methods known as "Quantum Monte Carlo" to this and other problems in Earth materials. These new methods will increase the accuracy of our understanding of the deep Earth. (Date of Image: 1997)


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