Electronic structure and de Haas–van Alphen frequencies in KFe2As2within LDA+DMFT

  • Recent density functional theory (DFT) calculations for KFe2As2 have been shown to be insufficient to satisfactorily describe angle-resolved photoemission (ARPES) measurements as well as observed de Haas–van Alphen (dHvA) frequencies. In the present work, we extend DFT calculations based on the full-potential linear augmented plane-wave method by dynamical mean field theory (DFT+DMFT) to include correlation effects beyond the local density approximation. We present results for two sets of reported crystal structures. Our calculations indicate that KFe2As2 is a moderately correlated metal with a mass renormalization factor of the Fe $3{\rm d}$ orbitals between 1.6 and 2.7. Furthermore, the obtained shape and size of the Fermi surface are in good agreement with ARPES measurements and we observe some topological changes with respect to DFT calculations such as the opening of an inner hole cylinder at the Z point. As a result, our calculated dHvA frequencies differ greatly from existing DFT results and qualitatively agree with experimental data. On this basis, we argue that correlation effects are important to understand the -presently under debate- nature of the superconducting state in KFe2As2.

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Metadaten
Author:Steffen BackesORCiDGND, Daniel GuterdingORCiDGND, Harald O. JeschkeORCiD, Roser ValentíORCiDGND
URN:urn:nbn:de:hebis:30:3-824179
DOI:https://doi.org/10.1088/1367-2630/16/8/083025
ISSN:1367-2630
Parent Title (English):New journal of physics
Publisher:IOP Publishing Ltd
Place of publication:[London]
Document Type:Article
Language:English
Date of Publication (online):2014/08/16
Date of first Publication:2014/08/16
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2024/02/19
Volume:16
Issue:083025
Article Number:083025
Page Number:16
HeBIS-PPN:521813565
Institutes:Physik / Physik
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
Sammlungen:Universitätspublikationen
Licence (German):License LogoCreative Commons - Namensnennung 3.0