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Magnetism in Exact Exchange Density Functional Theory

S. Sharma·J. K. Dewhurst·C. Persson·S. Shallcross·L. Nordstroem·C. Ambrosch-Draxl
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Abstract

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with a moment of 0.70 $μ_B$, close to the LSDA result of 0.69 $μ_B$. A comparison with the non-magnetic density of states with experimental negative binding energy result shows a much better agreement than any previous calculations. We attribute this to the fine details of the exchange field, in particular its asymmetry, which is captured very well with the orbital dependent exchange potential.

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S. Sharma, J. K. Dewhurst, C. Persson, S. Shallcross, L. Nordstroem, C. Ambrosch-Draxl. 2005-11-04. Magnetism in Exact Exchange Density Functional Theory. https://arxiv.org/abs/cond-mat/0501258

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