Electronic structure and de Haas-van Alphen frequencies in KFe 2As2 within LDA+DMFT

Steffen Backes, Daniel Guterding, Harald Olaf Jeschke, Roser Valentí

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Recent density functional theory (DFT) calculations for KFe 2As2 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 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.

Original languageEnglish
Article number083025
JournalNew Journal of Physics
Volume16
DOIs
Publication statusPublished - 2014
Externally publishedYes

Fingerprint

density functional theory
electronic structure
photoelectric emission
Fermi surfaces
plane waves
orbitals
crystal structure
approximation
metals

Keywords

  • density functional theory
  • dynamical mean field theory
  • iron pnictide superconductors

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Electronic structure and de Haas-van Alphen frequencies in KFe 2As2 within LDA+DMFT. / Backes, Steffen; Guterding, Daniel; Jeschke, Harald Olaf; Valentí, Roser.

In: New Journal of Physics, Vol. 16, 083025, 2014.

Research output: Contribution to journalArticle

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