Pressure Suppression of Electron Correlation in the Collapsed Tetragonal Phase of $CaF{e}_{2}A{s}_2$ : A DFT-DMFT Investigation

Abstract

Recent studies reveal a pressure induced transition from a paramagnetic tetragonal phase (T) to a collapsed tetragonal phase (CT) in $CaF{e}_{2}A{s}_2$, which was found to be superconducting with non-hydrostatic pressure at low temperature. We have investigated the effects of electron correlation and local fluctuating moment in both tetragonal and collapsed tetragonal phases of the paramagnetic $CaF{e}_{2}A{s}_2$ using self consistent DFT+DMFT with continuous time quantum Monte Carlo as the impurity solver. From the computed optical conductivity, we find a gain in the optical kinetic energy due to the loss in Hund's rule coupling energy in the CT. We find that the transition from T to CT turns $CaF{e}_{2}A{s}_2$ from a bad metal into a good metal. Computed mass enhancement and local moments also show significant decrease in the CT, which confirms the suppression of the electron correlation in the CT phase of $CaF{e}_{2}A{s}_2$.

References in corpus (30)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• Superconductivity in Iron Compounds
• High-temperature superconductivity in iron-based materials
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Strong Correlations and Magnetic Frustration in the High Tc Iron Pnictides
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• Correlated electronic structure of LaOFeAs
• Ising and Spin orders in Iron-based Superconductors
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Magnetism and Charge Dynamics in Iron Pnictides
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Nature of magnetic excitations in superconducting BaFe${}_{1.9}$Ni${}_{0.1}$As${}_2$
• Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
• On the optical conductivity of Electron-Doped Cuprates I: Mott Physics
• Topological change of the Fermi surface in ternary iron-pnictides with reduced c/a ratio: A dHvA study of CaFe2P2
• Spin-state transition in the Fe-pnictides
• Suppression of antiferromagnetic spin fluctuations in the collapsed tetragonal phase of CaFe2As2
• Abrupt recovery of Fermi-liquid transport by the c-axis collapse in CaFe2(As1-xPx)2 single crystals
• Electronic properties of 3d transitional metal pnictides : A comparative study by optical spectroscopy
• $\alpha -\gamma$ transition in cerium: magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory
• The suppression of magnetism and the development of superconductivity within the collapsed tetragonal phase of Ca0.67Sr0.33Fe2As2 at high pressure
• The suppression of electron correlations in the collapsed tetragonal phase of CaFe2As2 under ambient pressure demonstrated by 75As NMR-NQR measurements
• Electrodynamics of BaFe2As2 from infrared measurements under pressure

Cited by in corpus (19)

• Metal-insulator Transition in VO2: a DFT+DMFT perspective
• Systematic beyond-DFT study of binary transition metal oxides
• Microscopic nature of correlations in multi-orbital AFe2As2 (A=K, Rb, Cs): Hund's coupling versus Coulomb repulsion
• Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Origin of the superconducting state in the collapsed tetragonal phase of KFe2As2
• Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count
• Influence of magnetic ordering on the spectral properties of binary transition metal oxides
• Tetragonal and collapsed-tetragonal phases of CaFe2As2 -- a view from angle-resolved photoemission and dynamical mean field theory
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mossbauer spectroscopy
• Valence and Spin fluctuations in Mn-doped ferroelectric BaTiO3
• Correlation Driven Phonon Anomalies in Bulk FeSe
• Formation of As-As Bond and Its Effect on Absence of Superconductivity in Collapsed Tetragonal Phase of Ca0.86Pr0.14Fe2As2 : An Optical Spectroscopy Study
• Role of electron-electron interactions in the charge dynamics of rare-earth-doped CaFe2As2
• Optical spectroscopy study of the collapsed tetragonal phase of CaFe${}_2$(As${}_{0.935}$P${}_{0.065}$)${}_2$ single crystals
• Drastic electronic structure reconstruction of Ca${}_{1-x}$Pr${}_x$Fe${}_2$As${}_2$ in the collapsed tetragonal phase
• Electronic Correlations and Absence of Superconductivity in the Collapsed Phase of LaFe${}_2$As${}_2$
• An investigation of the interrelationship between pressure and correlation in LaFeAsO under pressure