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Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2

Nature Physics volume 8, pages 331–337 (2012)Cite this article

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Abstract

Superconductivity has recently been discovered in several families of iron-based compounds, but despite intense research even such basic electronic properties of these materials as Fermi surfaces, effective electron masses and orbital characters are still subject to debate. Here, we address an issue that has not been considered before, namely the consequences of dynamical screening of the Coulomb interactions between Fe d electrons. We demonstrate that dynamical screening effects are important not only for higher-energy spectral features, such as correlation satellites seen in photoemission spectroscopy, but also for the low-energy electronic structure. Our analysis indicates that BaFe2As2 is a strongly correlated compound with strongly doping- and temperature-dependent properties. In the hole-overdoped regime an incoherent metal is found, whereas Fermi-liquid behaviour is recovered in the undoped compound. At optimal doping, the self-energy exhibits an unusual square-root energy dependence, which leads to strong band renormalizations near the Fermi level.

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Figure 1: Frequency-dependent interaction for BaFe2As2 from constrained RPA.
Figure 2: Effect of U(ω) on the d-electron spectral function.
Figure 3: NFL behaviour of the self-energy.
Figure 4: Orbitally resolved spectral functions for optimally doped BaFe2As2 at T=145 K.
Figure 5: Doping and temperature dependence of the low-energy spectral functions, and comparison with photoemission experiments.

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Acknowledgements

We thank M. Aichhorn, H. Aoki, R. Arita, V. Brouet, H. Ding, T. Qian and L. Vaugier for discussions. The DMFT calculations were run on the Brutus cluster at ETH (Eidgenössische Technische Hochschule) Zurich using a code based on ALPS (ref. 46). We thank E. Gull for providing the code for the DMFT-self-consistency loop. This work was supported by the Swiss National Science Foundation (grant PP0022-118866), the G-COE program of the Japanese Ministry of Education, Culture, Sports, Science, and Technology (MEXT; G-03), the French Agence Nationale de la Recherche under project CORRELMAT, Institut du Développement et des Ressources en Informatique Scientifique/Grand Equipement National de Calcul Intensif Orsay under project 20111393 and the US National Science Foundation under grant DMR-1006282. We also acknowledge the hospitality of the Kavli Institute for Theoretical Physics Santa Barbara, where this work was initiated.

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Authors and Affiliations

  1. Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

    Philipp Werner

  2. Theoretische Physik, ETH Zurich, 8093 Zürich, Switzerland

    Philipp Werner

  3. CNRS and Institut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252, Paris cedex 05, France

    Michele Casula

  4. Nanosystem Research Institute (NRI) RICS, AIST, Tsukuba, Ibaraki 305-8568, Japan

    Takashi Miyake

  5. Japan Science and Technology Agency, CREST, Kawaguchi, Saitama 332-0012, Japan

    Takashi Miyake & Silke Biermann

  6. Japan Science and Technology Agency, TRIP, Chiyoda, Tokyo 102-0075, Japan

    Takashi Miyake

  7. Department of Physics, Mathematical Physics, Lund University, Sölvegatan 14A, 223 62 Lund, Sweden

    Ferdi Aryasetiawan

  8. Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522, Japan

    Ferdi Aryasetiawan

  9. Department of Physics, Columbia University, 538 West 120th Street, New York, New York 10027, USA

    Andrew J. Millis

  10. Centre de Physique Théorique, Ecole Polytechnique, CNRS-UMR7644, 91128 Palaiseau, France

    Silke Biermann

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  1. Philipp Werner
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Contributions

S.B. proposed the specific materials project, T.M. provided the LDA Hamiltonian and frequency-dependent interaction, P.W. carried out the DMFT calculations and M.C. did the data analysis (analytical continuation) and produced the figures. P.W. and S.B. wrote the manuscript, with help from the other authors. All authors participated in the planning of the study and the interpretation of the data.

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Correspondence to Philipp Werner.

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Werner, P., Casula, M., Miyake, T. et al. Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2. Nature Phys 8, 331–337 (2012). https://doi.org/10.1038/nphys2250

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