Calculation of the specific heat of optimally K-doped BaFe2As2
Abstract
The calculated specific heat of optimally K-doped BaFe2As2 in density functional theory is about five times smaller than that found in the experiment. We report that by adjusting the potential on the iron atom to be slightly more repulsive for electrons improves the calculated heat capacity as well as the structural, magnetic, and electronic properties of Ba0.6K0.4Fe2As2. Applying the same correction to the antiferromagnetic state, we find that the electron-phonon coupling is strongly enhanced.
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