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Microscopic nature of correlations in multiorbitalAFe2As2(A=K,Rb,Cs): Hund's coupling versus Coulomb repulsion
2015
Physical Review B
We investigate via LDA+DMFT (local density approximation combined with dynamical mean field theory) the manifestation of correlation effects in a wide range of binding energies in the hole-doped family of Fe-pnictides AFe_2As_2 (A= K, Rb, Cs) as well as the fictitious FrFe_2As_2 and a-axis stretched CsFe_2As_2. This choice of systems allows for a systematic analysis of the interplay of Hund's coupling J_H and on-site Coulomb repulsion U in multi-orbital Fe-pnictides under negative pressure.
doi:10.1103/physrevb.92.195128
fatcat:ktpy6hajnje3lpwywlqez4y7z4