Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy fermion materials CeIrIn_5, CeCoIn_5 and CeRhIn_5 and show that the Ce 4f electrons are more localized in CeRhIn_5 than in the other two, a result corroborated by experiment. We show that CeIrIn_5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn_5 we stabilized the antiferromagnetic DMFT solution below 3K, in close agreement with the experimental N\'eel temperature.Comment: The implementation of Bold-CTQMC added and some test of the method adde

Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5

In Cerium-based heavy electron materials, the 4f electron's magnetic moments bind to the itinerant quasiparticles to form composite heavy quasiparticles at low temperature. The volume of the Fermi surfacein the Brillouin zone incorporates the moments to produce a "large FS" due to the Luttinger theorem. When the 4f electrons are localized free moments, a "small FS" is induced since it contains only broad bands of conduction spd electrons. We have addressed theoretically the evolution of the heavy fermion FS as a function of temperature, using a first principles dynamical mean-field theory (DMFT) approach combined with density functional theory (DFT+DMFT). We focus on the archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum critical point. Upon cooling, both the quantum oscillation frequencies and cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity coherence peak observed at T ~ 50 K is the result of the competition between the binding of incoherent 4f electrons to the spd conduction electrons at Fermi level and the formation of coherent 4f electrons.Comment: 5 pages main article,3 figures for the main article, 2 page Supplementary information, 2 figures for the Supplementary information. Supplementary movie 1 and 2 are provided on the webpage(http://www-ph.postech.ac.kr/~win/supple.html

X-ray absorption branching ratio in actinides: LDA+DMFT approach

To investigate the x-ray absorption (XAS) branching ratio from the core 4d to valence 5f states, we set up a theoretical framework by using a combination of density functional theory in the local density approximation and Dynamical Mean Field Theory (LDA+DMFT), and apply it to several actinides. The results of the LDA+DMFT reduces to the band limit for itinerant systems and to the atomic limit for localized f electrons, meaning a spectrum of 5f itinerancy can be investigated. Our results provides a consistent and unified view of the XAS branching ratio for all elemental actinides, and is in good overall agreement with experiments.Comment: 6 pages, 4 figure

Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott-band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.Comment: 5 pages, 2 figures, replaced with revised version, published in Europhys. Let

Landauer Theory, Inelastic Scattering and Electron Transport in Molecular Wires

In this paper we address the topic of inelastic electron scattering in mesoscopic quantum transport. For systems where only elastic scattering is present, Landauer theory provides an adequate description of transport that relates the electronic current to single-particle transmission and reflection probabilities. A formalism proposed recently by Bonca and Trugman facilitates the calculation of the one-electron transmission and reflection probabilities for inelastic processes in mesoscopic conductors connected to one-dimensional ideal leads. Building on their work, we have developed a self-consistent procedure for the evaluation of the non-equilibrium electron distributions in ideal leads connecting such mesoscopic conductors to electron reservoirs at finite temperatures and voltages. We evaluate the net electronic current flowing through the mesoscopic device by utilizing these non-equilibrium distributions. Our approach is a generalization of Landauer theory that takes account of the Pauli exclusion principle for the various competing elastic and inelastic processes while satisfying the requirement of particle conservation. As an application we examine the influence of elastic and inelastic scattering on conduction through a two site molecular wire with longitudinal phonons using the Su-Schrieffer-Heeger model of electron-phonon coupling.Comment: 25 pages, 8 figure

Finite temperature properties of the 2D Kondo lattice model

Using recently developed Lanczos technique we study finite-temperature properties of the 2D Kondo lattice model at various fillings of the conduction band. At half filling the quasiparticle gap governs physical properties of the chemical potential and the charge susceptibility at small temperatures. In the intermediate coupling regime quasiparticle gap scales approximately linearly with Kondo coupling. Temperature dependence of the spin susceptibility reveals the existence of two different temperature scales. A spin gap in the intermediate regime leads to exponential drop of the spin susceptibility at low temperatures. Unusual scaling of spin susceptibility is found for temperatures above 0.6 J. Charge susceptibility at finite doping reveals existence of heavy quasiparticles. A new low energy scale is found at finite doping.Comment: REVTeX, 7 pages, 7 figure

Magnetic Exciton Mediated Superconductivity in the Hidden-Order Phase of URu2Si2

We propose the magnetic exciton mediated superconductivity occurring in the enigmatic hidden-order phase of URu2Si2. The characteristic of the massive collective excitation observed only in the hidden-order phase is well reproduced by the antiferro hexadecapole ordering model as the trace of the dispersive crystalline-electric-field excitation. The disappearance of the superconductivity in the high-pressure antiferro magnetic phase can naturally be understood by the sudden suppression of the magnetic-exciton intensity. The analysis of the momentum dependence of the magnetic-exciton mode leads to the exotic chiral d-wave singlet pairing in the Eg symmetry. The Ising-like magnetic-field response of the mode yields the strong anisotropy observed in the upper critical field even for the rather isotropic 3-dimensional Fermi surfaces of this compound.Comment: 5 pages, 4 figure

High energy pseudogap and its evolution with doping in Fe-based superconductors as revealed by optical spectroscopy

We report optical spectroscopic measurements on electron- and hole-doped BaFe2As2. We show that the compounds in the normal state are not simple metals. The optical conductivity spectra contain, in addition to the free carrier response at low frequency, a temperature-dependent gap-like suppression at rather high energy scale near 0.6 eV. This suppression evolves with the As-Fe-As bond angle induced by electron- or hole-doping. Furthermore, the feature becomes much weaker in the Fe-chalcogenide compounds. We elaborate that the feature is caused by the strong Hund's rule coupling effect between the itinerant electrons and localized electron moment arising from the multiple Fe 3d orbitals. Our experiments demonstrate the coexistence of itinerant and localized electrons in iron-based compounds, which would then lead to a more comprehensive picture about the metallic magnetism in the materials.Comment: 6 pages, 7 figure