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Register a new userTuning electronic correlations in transition metal pnictides: chemistry beyond the valence count
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The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use soft X-ray angle-resolved photoemission spectroscopy (SX-ARPES) to study how electronic correlations evolve in different chemically substituted iron pnictides. We find that correlations are intrinsically related to the effective filling of the correlated orbitals, rather than to the filling obtained by valence counting. Combined density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations capture these effects, reproducing the experimentally observed trend in the correlation strength. The occupation-driven trend in the electronic correlation reported in our work supports the recently proposed connection between cuprate and pnictides phase diagrams.
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Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe $L$ edges is investigated in Fe pnictide materials, and contrasted to that measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters $Ulesssim 2$eV and $Japprox 0.8$eV.
Binary ruthenium pnictides, RuP and RuAs, with an orthorhombic MnP structure, were found to show a metal to a non-magnetic insulator transition at TMI = 270 K and 200 K, respectively. In the metallic region above TMI, a structural phase transition, accompanied by a weak anomaly in the resistivity and the magnetic susceptibility, indicative of a pseudo-gap formation, was identified at Ts = 330 K and 280 K, respectively. These two transitions were suppressed by substituting Ru with Rh. We found superconductivity with a maximum Tc = 3.7 K and Tc =1.8 K in a narrow composition range around the critical point for the pseudo-gap phase, Rh content xc = 0.45 and xc = 0.25 for Ru1-xRhxP and Ru1-xRhxAs, respectively, which may provide us with a novel non-magnetic route to superconductivity at a quantum critical point.
An extensive calorimetric study of the normal- and superconducting-state properties of Ba(Fe1-xCox)2As2 is presented for 0 < x < 0.2. The normal-state Sommerfeld coefficient increases (decreases) with Co doping for x < 0.06 (x > 0.06), which illustrates the strong competition between magnetism and superconductivity to monopolize the Fermi surface in the underdoped region and the filling of the hole bands for overdoped Ba(Fe1-xCox)2As2. All superconducting samples exhibit a residual electronic density of states of unknown origin in the zero-temperature limit, which is minimal at optimal doping but increases to the normal-state value in the strongly under- and over-doped regions. The remaining specific heat in the superconducting state is well described using a two-band model with isotropic s-wave superconducting gaps.
Transition-metal substitution in Fe pnictides leading to superconductivity is usually interpreted in terms of carrier doping to the system. We report on a density functional calculation of the local substitute electron density and demonstrate that substitutions like Co and Ni for Fe do not carrier dope but rather are isovalent to Fe. We find that the extra d electrons for Co and Ni are almost totally located within the muffin-tin sphere of the substituted site. We suggest that Co and Ni act more like random scatterers scrambling momentum space and washing out parts of the Fermi surface.
Bulk superconductivity was discovered in BaRh2P2 (Tc = 1.0 K) and BaIr2P2 (Tc = 2.1 K), which are isostructural to (Ba,K)Fe2As2, indicative of the appearance of superconductivity over a wide variety of layered transition metal pnictides. The electronic specific heat coefficient gamma in the normal state, 9.75 and 6.86 mJ/mol K2 for BaRh2P2 and BaIr2P2 respectively, indicate that the electronic density of states of these two compounds are moderately large but smaller than those of Fe pnictide superconductors. The Wilson ratio close to 1 indeed implies the absence of strong electron correlations and magnetic fluctuations unlike Fe pnictides.
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