Tetragonal and collapsed-tetragonal phases of CaFe2As2 -- a view from angle-resolved photoemission and dynamical mean field theory

Abstract

We present a study of the tetragonal to collapsed-tetragonal transition of CaFe2As2 using angle-resolved photoemission experiments and dynamical mean field theory-based electronic structure calculations. We observe that the collapsed-tetragonal phase exhibits reduced correlations and a higher coherence temperature due to the stronger Fe-As hybridization. Furthermore, a comparison of measured photoemission spectra and theoretical spectral functions shows that momentum-dependent corrections to the density functional band structure are essential for the description of low-energy quasiparticle dispersions. We introduce those using the recently proposed combined "Screened Exchange + Dynamical Mean Field Theory" scheme.

7 pages, 7 figures

References in corpus (16)

• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• First order structural phase transition in CaFe${}_2$As${}_2$
• A precise method for visualizing dispersive features in image plots
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Synthesis and Properties of CaFe${}_2$As${}_2$ Single Crystals
• Itinerant magnetic excitations in antiferromagnetic CaFe2As2
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• Topological change of the Fermi surface in ternary iron-pnictides with reduced c/a ratio: A dHvA study of CaFe2P2
• Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2
• Fermi-Surface Reconstruction and Complex Phase Equilibria in CaFe${}_2$As${}_2$
• Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
• Pressure Suppression of Electron Correlation in the Collapsed Tetragonal Phase of $CaF{e}_{2}A{s}_2$ : A DFT-DMFT Investigation

Cited by in corpus (16)

• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory
• Spectral properties of transition metal pnictides and chalcogenides: angle-resolved photoemission spectroscopy and dynamical mean field theory
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• Emergent electronic structure of CaFe2As2
• Hidden phase in parent Fe-pnictide superconductors
• Sign change in c-axis thermal expansion and lattice collapse by Ni substitution in Co1-xNixZr2 superconductors
• The collapsed tetragonal phase as a strongly covalent and fully nonmagnetic state: persistent magnetism with interlayer As-As bond formation in Rh-doped Ca${}_{0.8}$Sr${}_{0.2}$Fe${}_2$As${}_2$
• Influence of the surface symmetry breaking on the magnetism, collapsing and three dimensional dispersion of Co pnictides ACo2As2 (A=Ba, Sr, Ca)
• Orbital-dependent electron dynamics in Fe-pnictide superconductors
• Superconducting density of states and vortex lattice of LaRu${}_2$P${}_2$ observed by Scanning Tunneling Spectroscopy
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Superconducting properties and electronic structure of CuAl2-type transition-metal zirconide Fe1-xNixZr2