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Magnetism in Exact Exchange Density Functional Theory

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arxiv cond-mat/0501258 v3 pith:QNKLHFLD submitted 2005-01-11 cond-mat.mtrl-sci

S. Sharma , J. K. Dewhurst , C. Persson , S. Shallcross , L. Nordstroem , C. Ambrosch-Draxl This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords exchangedensityexactfealfunctionalmagneticpotentialresult
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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 $\mu_B$, close to the LSDA result of 0.69 $\mu_B$. 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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