Heavy Fermion Quantum Criticality and Destruction of the Kondo Effect in a Nickel Oxypnictide

A quantum critical point arises at a continuous transformation between distinct phases of matter at zero temperature. Studies in antiferromagnetic heavy fermion materials have revealed that quantum criticality has several classes, with an unconventional type that involves a critical destruction of the Kondo entanglement. In order to understand such varieties, it is important to extend the materials basis beyond the usual setting of intermetallic compounds. Here we show that a nickel oxypnictide, CeNiAsO, displays a heavy-fermion antiferromagnetic quantum critical point as a function of either pressure or P/As substitution. At the quantum critical point, non-Fermi liquid behavior appears, which is accompanied by a divergent effective carrier mass. Across the quantum critical point, the low-temperature Hall coefficient undergoes a rapid sign change, suggesting a sudden jump of the Fermi surface and a destruction of the Kondo effect. Our results imply that the enormous materials basis for the oxypnictides, which has been so crucial to the search for high temperature superconductivity, will also play a vital role in the effort to establish the universality classes of quantum criticality in strongly correlated electron systems.

Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the correlated shell are constructed by projecting local orbitals onto a set of Bloch eigenstates located within a certain energy window. The screened Coulomb interaction and Hunds coupling are calculated from a first-principle constrained RPA scheme. We apply this LDA+DMFT implementation, in conjunction with continuous-time quantum Monte-Carlo, to study the electronic correlations in LaFeAsO. Our findings support the physical picture of a metal with intermediate correlations. The average value of the mass renormalization of the Fe 3d bands is about 1.6, in reasonable agreement with the picture inferred from photoemission experiments. The discrepancies between different LDA+DMFT calculations (all technically correct) which have been reported in the literature are shown to have two causes: i) the specific value of the interaction parameters used in these calculations and ii) the degree of localization of the Wannier orbitals chosen to represent the Fe 3d states, to which many-body terms are applied. The latter is a fundamental issue in the application of many-body calculations, such as DMFT, in a realistic setting. We provide strong evidence that the DMFT approximation is more accurate and more straightforward to implement when well-localized orbitals are constructed from a large energy window encompassing Fe-3d, As-4p and O-2p, and point out several difficulties associated with the use of extended Wannier functions associated with the low-energy iron bands. Some of these issues have important physical consequences, regarding in particular the sensitivity to the Hunds coupling.