Correlation effects in the tetragonal and collapsed-tetragonal phase of CaFe2 As2

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

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While the topology of the Fermi surface is basically unaffected by the inclusion of correlation effects, we find important orbital-dependent mass renormalizations which show good agreement with recent angle-resolved photoemission experiments. Moreover, we observe a markedly different behavior of these quantities between the low-pressure tetragonal and the high-pressure collapsed tetragonal phase. We attribute these effects to the increased hybridization between the iron and arsenic orbitals as one enters the collapsed tetragonal phase.

Original languageEnglish
Article number085110
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume90
Issue number8
DOIs
Publication statusPublished - Aug 11 2014
Externally publishedYes

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orbitals
Mean field theory
Fermi surface
Arsenic
Photoemission
arsenic
Discrete Fourier transforms
Fermi surfaces
Density functional theory
photoelectric emission
topology
Iron
low pressure
Topology
inclusions
density functional theory
iron
Experiments

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Correlation effects in the tetragonal and collapsed-tetragonal phase of CaFe2 As2. / Diehl, Jean; Backes, Steffen; Guterding, Daniel; Jeschke, Harald Olaf; Valentí, Roser.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 90, No. 8, 085110, 11.08.2014.

Research output: Contribution to journalArticle

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