Can disorder act as a chemical pressure? An optical study of the Hubbard model.

The optical properties have been studied using the dynamical mean-field theory on a disordered Hubbard model. Despite the fact that disorder turns a metal to an insulator in high dimensional correlated materials, we notice that it can enhance certain metallic behavior as if a chemical pressure is applied to the system resulting in an increase of the effective lattice bandwidth (BW). We study optical properties in such a scenario and compare results with experiments where the BW is changed through isovalent chemical substitution (keeping electron filling unaltered) and obtain remarkable similarities vindicating our claim. We also make the point that these similarities differ from some other forms of BW tuned optical effects.

Dramatically Enhanced Superconductivity in Elemental Bismuth from Excitonic Fluctuation Exchange.

Motivated by the remarkable discovery of superconductivity in elemental Bismuth at ambient pressure, we study its normal state in detail using a combination of tight-binding (TB) band-structure supplemented by dynamical mean-field theory (DMFT). We show that a two-fluid model composed of preformed and dynamically fluctuating excitons coupled to a tiny number of carriers provides a unified rationalization of a range of ill-understood normal state spectral and transport data. Based on these, we propose that resonant scattering involving a very low density of renormalized carriers and the excitonic liquid drives logarithmic enhancement of vertex corrections, boosting superconductivity in Bi. A confirmatory test for our proposal would be the experimental verification of an excitonic semiconductor with electronic nematicity as a 'competing order' on inducing a semi-metal-to semiconductor transition in Bi by an external perturbation like pressure.

First-Principles Correlated Approach to the Normal State of Strontium Ruthenate.

The interplay between multiple bands, sizable multi-band electronic correlations and strong spin-orbit coupling may conspire in selecting a rather unusual unconventional pairing symmetry in layered Sr2RuO4. This mandates a detailed revisit of the normal state and, in particular, the T-dependent incoherence-coherence crossover. Using a modern first-principles correlated view, we study this issue in the actual structure of Sr2RuO4 and present a unified and quantitative description of a range of unusual physical responses in the normal state. Armed with these, we propose that a new and important element, that of dominant multi-orbital charge fluctuations in a Hund's metal, may be a primary pair glue for unconventional superconductivity. Thereby we establish a connection between the normal state responses and superconductivity in this system.

Orbital-selective Mottness in layered iron oxychalcogenides: the case of Na2Fe2OSe2.

Using a combination of local density approximation and dynamical mean-field theory calculations, we explore the correlated electronic structure of a member of the layered iron oxychalcogenides group, Na2Fe2OSe2. We find that the parent compound is a multi-orbital Mott insulator. Surprisingly, and somewhat reminiscently of the underdoped high-Tc cuprate scenario, carrier localization is found to persist upon hole doping because the chemical potential lies in a gap structure with almost vanishing density of states. On the other hand, in remarkable contrast, electron doping drives an orbital-selective metallic phase with coexisting pseudogapped (Mott-localized) and itinerant carriers. These remarkably contrasting behaviors in a single system thus stem from drastic electronic reconstruction caused by large-scale transfer of dynamical spectral weight involving states with distinct orbital character at low energies, fitting the oxychalcogenides neatly into the increasingly visible pattern for Fe-based systems of having orbital-selective Mott phases. We detail the implications that follow from our analysis, and discuss the nature and symmetries of the superconductive states that may arise upon appropriately doping or pressurizing Na2Fe2OSe2.

Quantum critical phase and Lifshitz transition in an extended periodic Anderson model.

We study the quantum phase transition in f-electron systems as a quantum Lifshitz transition driven by selective-Mott localization in a realistic extended Anderson lattice model. Using dynamical mean-field theory (DMFT), we find that a quantum critical phase with anomalous ω/T scaling separates a heavy Landau-Fermi liquid from ordered phase(s). This non-Fermi liquid state arises from a lattice orthogonality catastrophe originating from orbital-selective Mott localization. Fermi surface reconstruction occurs via the interplay between and penetration of the Green function zeros to the poles, leading to violation of Luttinger's theorem in the strange metal. We show how this naturally leads to scale-invariant responses in transport. Thus, our work represents a specific DMFT realization of the hidden-FL and FL* theories, and holds promise for the study of 'strange' metal phases in quantum matter.

Preformed excitonic liquid route to a charge density wave in 2H-TaSe2.

Recent experiments on 2H-TaSe(2) contradict the long-held view of the charge density wave arising from a nested band structure. An intrinsically strong coupling view, involving a charge density wave state arising as a Bose condensation of preformed excitons emerges as an attractive, albeit scantily investigated alternative. Using the local density approximation plus multiorbital dynamic mean field theory, we show that this scenario agrees with a variety of normal state data for 2H-TaSe(2). Based thereupon, the ordered states in a subset of dichalcogenides should be viewed as instabilities of a correlated, preformed excitonic liquid.

Theory of multiband superconductivity in iron pnictides.

The precise nature of unconventional superconductivity (SC) in iron pnictides is presently a hotly debated issue. Here, using insights from normal state electronic structure and symmetry arguments, we show how an unconventional SC emerges from the bad metal "normal" state. Short-ranged, multiband spin and charge correlations generate nodeless SC in the active planar dxz,yz bands, and an interband proximity effect induces out-of-plane gap nodes in the passive d3z2-r2 band. While very good quantitative agreement with various key observations in the SC state and reconciliation with NMR and penetration depth data in the same picture are particularly attractive features of our proposal, clinching evidence would be an experimental confirmation of c-axis nodes in future work.

GdI2: a new ferromagnetic excitonic solid?

The two-dimensional, colossal magnetoresistive system GdI2 develops an unusual metallic state below its ferromagnetic transition and becomes insulating at low temperatures. We argue that this geometrically frustrated, correlated poor metal is a possible candidate for a ferromagnetic excitonic liquid. The renormalized Fermi surface supports a further breaking of symmetry to a charge-ordered, excitonic solid ground state at lower temperatures via order by disorder mechanism. Several experimental predictions are made to investigate this unique orbitally correlated ground state.

Orbital non-fermi-liquid behavior in cubic ruthenates.

We peruse various anomalous physical responses of the cubic (ferromagnetic SrRuO3 and paramagnetic CaRuO3) ruthenates, such as fractional power-law conductivity, anomalous Raman line shapes, and Hall currents. We show how these exciting power-law observations are naturally described within a new, local (orbital) non-Fermi-liquid state arising from strong, multiorbital Coulomb interactions. Introducing a multiorbital, correlated model treated within the dynamical mean-field theory, we also find two distinct relaxation rates for relaxation of transport in complete agreement with experiment.

Quasiparticle bands in cuprates by quantum-chemical methods: towards an ab initio description of strong electron correlations.

Realistic electronic-structure calculations for correlated Mott insulators are notoriously difficult. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons in layered cuprates. In particular, the O 2p states giving rise to the Zhang-Rice band are explicitly considered. Renormalization effects due to nonlocal spin interactions are also treated consistently. We show that the dispersion of the lowest band observed in photoemission is reproduced with quantitative accuracy. Additionally, the evolution of the Fermi surface with doping follows directly from our ab initio data. Our results thus open a new avenue for the first-principles investigation of the electronic structure of correlated Mott insulators.

Orbital switching and the first-order insulator-metal transition in paramagnetic V2O3.

The first-order metal-insulator transition (MIT) in paramagnetic V2O3 is studied within the ab initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=6.0 eV, we show how the abrupt pressure driven MIT is understood in a new picture: a pressure-induced decrease of the trigonal distortion within the strong correlation scenario (which is not obtained within LDA). We find good quantitative agreement with (i) switch of the orbital occupation of (a(1g),e(pi)(g1),e(pi)(g2)) and the spin state S=1 across the MIT, (ii) thermodynamics and dc resistivity, and (iii) the one-electron spectral function, within this new scenario.

Orbital Kondo effect in CrO2: a combined local-spin-density-approximation dynamical-mean-field-theory study.

Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of CrO2, we present results based on a combination of the actual band structure with dynamical-mean-field theory for the multiorbital case. In striking contrast to LSDA(+U) and model many-body approaches, much better semiquantitative agreement with (i) recent photoemission results, (ii) domain of applicability of the half-metal concept, and (iii) thermodynamic and dc transport data is obtained within a single picture. Our approach has broad applications for the detailed first-principles investigation of other transition metal oxide-based half-metallic ferromagnets.

Origin of the non-fermi liquid behavior of SrRuO3.

Motivated by the unusual features observed in the transport properties of the ferromagnetic "bad metal" SrRuO3, we construct a model incorporating essential features of the realistic structure of this nearly cubic material. In particular, we show how the t2g orbital orientation in the perfectly cubic structure determines the peculiar structure of the hybridization matrix, and demonstrate how the local non-Fermi liquid features arise when interactions are switched on. We discuss the effects of the slight deviation from the cubic structure qualitatively. The model provides a consistent explanation of the features observed recently in the optical response of SrRuO3.