Project abstract for group wangjp

The Electronic Structure and Magnetic Properties Calculations of FeN and FeCN

This group is continuing its studies of the electronic structure of Fe16N2. In previous work, they have performed preliminary calculations on the Fe16N2 structure, including building the lattice, optimizing the structure, and calculating the strain effect and density of states. During 2015, they calculated the exotic structure that stems from Fe16N2, which is an Fe6 cluster.

Similar and new structures are underway to determine the originality of Fe16N2. The researchers have obtained an Fe16N2 structure with a light dopant element and have successfully lowered its crystalline anisotropy. However, a theoretical calculation on this structure is necessary.

The next step is to see different lattice structures' influences on the hybridization of Fe-N bonding and use this property to understand the Mossbauer Spectroscopy of the FeN system. The researchers also need to calculate other factors including potential dopants. This is the focus of this research for 2015-16; they researchers have some existing preliminary data to support their theory.

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