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Recent density functional theory (DFT) calculations for KFe2As2 have shown tobe insufficient to satisfactorily describe angle-resolved photoemission (ARPES)measurements as well as observed de Haas van Alphen (dHvA) frequencies. In thepresent work, we extend DFT calculations based on the full-potential linearaugmented plane-wave method by dynamical mean field theory (DFT+DMFT) toinclude correlation effects beyond the local density approximation. Our resultsindicate that KFe2As2 is a moderately correlated metal with a massrenormalization factor of the Fe 3d orbitals between 1.6 and 2.7. Also, theobtained shape and size of the Fermi surface are in good agreement with ARPESmeasurements and we observe some topological changes with respect to DFTcalculations like the opening of an inner hole cylinder at the Z point. As aresult, our calculated dHvA frequencies differ greatly from existing DFTresults and qualitatively agree with experimental data. On this basis, we arguethat correlation effects are important to understand the -presently underdebate- nature of superconducting state in KFe2As2.

Electronic structure and de Haas-van Alphen frequencies in KFe2As2 within LDA+DMFT