title: 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 electronic band structure of Ba0.6K0.4Fe2As2. In addition, structural and magnetic properties are moved in the direction of experimental values. Applying the same correction to the antiferromagnetic state, we find that the electron-phonon coupling is strongly enhanced.
authors.affiliation: Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors.forename: Hyungju
authors.initials: H
authors.lastname: Oh
authors.forename: Sinisa
authors.initials: S
authors.lastname: Coh
authors.forename: Marvin L
authors.initials: ML
authors.lastname: Cohen