arXiv subjects

Kristjan Haule

Publications and source records attributed to Kristjan Haule.

At least 91 records · Page 5Linked to original sources

arXiv2013

Plutonium hexaboride is a correlated topological insulator

We predict that plutonium hexaboride (PuB6) is a strongly correlated topological insulator, with Pu in an intermediate valence state of Pu^2.7+ . Within the combination of dynamical mean field theory and density functional theory, we show that PuB6 is an insulator in the bulk, with non-trivial Z2 topological invariants. Its metallic surface states have large Fermi pocket at X Dirac cones inside the bulk derived electronic states causing a large surface thermal conductivity. PuB6 has also a very high melting temperature therefore it has ideal solid state properties for a nuclear fuel material.

cond-mat.str-el↗

arXiv2013

The $γ$-$α$ iso-structural Transition in Cerium, a Critical Element

Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $γ$-$α$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume collapse. A conclusive theoretical explanation of this intriguing phenomenon has still not been achieved, and the physical pictures proposed so far are still under debate. In this work, we illustrate zero-temperature first-principle calculations which clearly demonstrate that the $γ$-$α$ transition is induced by the interplay between the electron-electron Coulomb interaction and the spin-orbit coupling. We address the still unresolved problem on the existence of a second low-$T$ critical point, i.e., whether the energetic effects alone are sufficient or not to induce the $γ$-$α$ transition at zero temperature.

cond-mat.str-el↗

arXiv2013

Hidden Fermi Liquid, Scattering Rate Saturation and Nernst Effect: a DMFT Perspective

We investigate the transport properties of a correlated metal within dynamical mean field theory. Canonical Fermi liquid behavior emerges only below a very low temperature scale $T_{FL}$. Surprisingly the quasiparticle scattering rate follows a quadratic temperature dependence up to much higher temperatures and crosses over to saturated behavior around a temperature scale $T_{sat}$. We identify these quasiparticles as constituents of the hidden Fermi liquid. The non-Fermi liquid transport above $T_{FL}$, in particular the linear-in-$T$ resistivity, is shown to be a result of a strongly temperature dependent band dispersion. We derive simple expressions for resistivity, Hall angle, thermoelectric power and Nernst coefficient in terms of a temperature dependent renormalized band structure and the quasiparticle scattering rate. We discuss possible tests of the DMFT picture of transport using ac measurements.

cond-mat.str-el↗

arXiv2013

A magnetic origin for high temperature superconductivity in iron pnictides

In conventional Bardeen-Cooper-Schrieffer (BCS) superconductors, superconductivity occurs when electrons form coherent Cooper pairs below the superconducting transition temperature Tc. Although the kinetic energy of paired electrons increases in the superconducting state relative to the normal state, the reduction in the ion lattice energy is sufficient to give the superconducting condensation energy. For iron pnictide superconductors derived from electron or hole doping of their antiferromagnetic (AF) parent compounds, the microscopic origin for supercnductivity is unclear. Here we use neutron scattering to show that high-Tc superconductivity only occurs for iron pnictides with low-energy itinerant electron-spin excitation coupling and high energy spin excitations. Since our absolute spin susceptibility measurements for optimally hole-doped iron pnictide reveal that the change in magnetic exchange energy below and above Tc can account for the superconducting condensation energy, we conclude that the presence of both high-energy spin excitations giving rise to a large magnetic exchange coupling J and low-energy spin excitations coupled to the itinerant electrons is essential for high-Tc superconductivity in iron pnictides.

cond-mat.supr-con↗

arXiv2012

Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy

We use first-principles calculations to extract two essential microscopic parameters, the charge-transfer energy and the inter-cell oxygen-oxygen hopping, which correlate with the maximum superconducting transition temperature $\Tcmax$ across the cuprates. We explore the superconducting state in the three-band model of the copper-oxygen planes using cluster Dynamical Mean-Field Theory. We find that the variation in the charge-transfer energy largely accounts for the empirical trend in $\Tcmax$, resolving a long-standing contradiction with theoretical calculations.

cond-mat.str-el↗

arXiv2012

Orbital selective Fermi surface shifts and mechanism of high T$_c$ superconductivity in correlated AFeAs (A=Li,Na)

Based on the dynamical mean field theory (DMFT) and angle resolved photoemission spectroscopy (ARPES), we have investigated the mechanism of high $T_c$ superconductivity in stoichiometric LiFeAs. The calculated spectrum is in excellent agreement with the observed ARPES measurement. The Fermi surface (FS) nesting, which is predicted in the conventional density functional theory method, is suppressed due to the orbital-dependent correlation effect with the DMFT method. We have shown that such marginal breakdown of the FS nesting is an essential condition to the spin-fluctuation mediated superconductivity, while the good FS nesting in NaFeAs induces a spin density wave ground state. Our results indicate that fully charge self-consistent description of the correlation effect is crucial in the description of the FS nesting-driven instabilities.

cond-mat.supr-con↗

arXiv2012

Nature of magnetic excitations in superconducting BaFe$_{1.9}$Ni$_{0.1}$As$_{2}$

Since the discovery of the metallic antiferromagnetic (AF) ground state near superconductivity in iron-pnictide superconductors, a central question has been whether magnetism in these materials arises from weakly correlated electrons, as in the case of spin-density-wave in pure chromium, requires strong electron correlations, or can even be described in terms of localized electrons such as the AF insulating state of copper oxides. Here we use inelastic neutron scattering to determine the absolute intensity of the magnetic excitations throughout the Brillouin zone in electron-doped superconducting BaFe$_{1.9}$Ni$_{0.1}$As$_{2}$ ($T_c=20$ K), which allows us to obtain the size of the fluctuating magnetic moment $ $, and its energy distribution. We find that superconducting BaFe$_{1.9}$Ni$_{0.1}$As$_{2}$ and AF BaFe$_2$As$_2$ both have fluctuating magnetic moments $ \approx3.2\ μ_B^2$ per Fe(Ni), which are similar to those found in the AF insulating copper oxides. The common theme in both classes of high temperature superconductors is that magnetic excitations have partly localized character, thus showing the importance of strong correlations for high temperature superconductivity.

cond-mat.supr-con↗

arXiv2011

Experimental and theoretical evidence for pressure-induced metallization in FeO with the rock-salt type structure

Electrical conductivity of FeO was measured up to 141 GPa and 2480 K in a laserheated diamond-anvil cell. The results show that rock-salt (B1) type structured FeO metallizes at around 70 GPa and 1900 K without any structural phase transition. We computed fully self-consistently the electronic structure and the electrical conductivity of B1 FeO as a function of pressure and temperature, and found that although insulating as expected at ambient condition, B1 FeO metallizes at high temperatures, consistent with experiments. The observed metallization is related to spin crossover.

cond-mat.mtrl-sci↗

arXiv2011

Ground state of the parallel double quantum dot system

We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group (NRG) predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln 2 residual impurity entropy, and unitary conductance, while the Bethe Ansatz (BA) solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the NRG results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

cond-mat.str-el↗

arXiv2011

Electrodynamics of Correlated Electron Materials

We review studies of the electromagnetic response of various classes of correlated electron materials including transition metal oxides, organic and molecular conductors, intermetallic compounds with $d$- and $f$-electrons as well as magnetic semiconductors. Optical inquiry into correlations in all these diverse systems is enabled by experimental access to the fundamental characteristics of an ensemble of electrons including their self-energy and kinetic energy. Steady-state spectroscopy carried out over a broad range of frequencies from microwaves to UV light and fast optics time-resolved techniques provide complimentary prospectives on correlations. Because the theoretical understanding of strong correlations is still evolving, the review is focused on the analysis of the universal trends that are emerging out of a large body of experimental data augmented where possible with insights from numerical studies.

cond-mat.str-el↗

arXiv2011

The magnetic excitation spectra in BaFe$_{2}$As$_{2}$: a two-particle approach within DFT+DMFT

We study the magnetic excitation spectra in the paramagnetic state of BaFe$_{2}$As$_{2}$ from the \textit{ab initio} perspective. The one-particle excitation spectrum is determined within the combination of the density functional theory and the dynamical mean-field theory method. The two-particle response function is extracted from the local two-particle vertex function, also computed by the dynamical mean field theory, and the polarization function. This method reproduces all the experimentally observed features in inelastic neutron scattering (INS), and relates them to both the one particle excitations and the collective modes. The magnetic excitation dispersion is well accounted for by our theoretical calculation in the paramagnetic state without any broken symmetry, hence nematic order is not needed to explain the INS experimental data.

cond-mat.supr-con↗

arXiv2011

The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4

We calculate the electronic structure of Sr2RuO4, treating correlations in the framework of dynamical mean-field theory. The approach successfully reproduces several experimental results and explains the key properties of this material: the anisotropic mass renormalization of quasiparticles and the crossover into an incoherent regime at a low temperature. While the orbital differentiation originates from the proximity of the van Hove singularity, strong correlations are caused by the Hund's coupling. The generality of this mechanism for other correlated materials is pointed out.

cond-mat.str-el↗

arXiv2011

Electronic Correlation and Transport Properties of Nuclear Fuel Materials

Actinide elements, such as uranium and plutonium, and their compounds are best known as nuclear materials. When engineering optimal fuel materials for nuclear power, important thermophysical properties to be considered are melting point and thermal conductivity. Understanding the physics underlying transport phenomena due to electrons and lattice vibrations in actinide systems is a crucial step toward the design of better fuels. Using first principle LDA+DMFT method, we conduct a systematic study on the correlated electronic structures and transport properties of select actinide carbides, nitrides, and oxides, many of which are nuclear fuel materials. We find that different mechanisms, electrons--electron and electron--phonon interactions, are responsible for the transport in the uranium nitride and carbide, the best two fuel materials due to their excellent thermophysical properties. Our findings allow us to make predictions on how to improve their thermal conductivities.

cond-mat.str-el↗

arXiv2011

Neutron magnetic form factor in strongly correlated materials

We introduce a formalism to compute the neutron magnetic form factor Fm(q) within a first-principles Density Functional Theory (DFT) + Dynamical Mean Field Theory (DMFT). The approach treats spin and orbital interactions on the same footing and reduces to earlier methods in the fully localized or the fully itinerant limit. We test the method on various actinides of current interest NpCoGa5, PuSb and PuCoGa5; we show that PuCoGa5 is in mixed valent state, which naturally explains the measured magnetic form factor.

cond-mat.str-el↗

arXiv2010

Local suppression of the hidden order phase by impurities in URu2Si2

We consider the effects of impurities on the enigmatic hidden order (HO) state of the heavy-fermion material URu2Si2. In particular, we focus on local effects of Rh impurities as a tool to probe the suppression of the HO state. To study local properties we introduce a lattice free energy, where the time invariant HO order parameter "psi" and local antiferromagnetic (AFM) order parameter M are competing orders. Near each Rh atom the HO order parameter is suppressed, creating a hole in which local AFM order emerges as a result of competition. These local holes are created in the fabric of the HO state like in a Swiss cheese and "filled" with droplets of AFM order. We compare our analysis with recent NMR results on URu2Si2 doped with Rh and find good agreement with the data.

cond-mat.str-el↗

arXiv2010

Extended Hubbard model: Charge Ordering and Wigner-Mott transition

Strong correlation effects, which are often associated to the approach to a Mott insulating state, in some cases may be observed even far from half-filling. This typically happens whenever the inter-site Coulomb repulsion induces a tendency towards charge ordering, an effect that confines the electrons, and in turn favors local moment formation, i.e. Mott localization. A distinct intermediate regime then emerges as a precursor of such a Wigner-Mott transition, which is characterized by both charge and spin correlations, displaying large mass enhancements and strong renormalizations of other Fermi liquid parameters. Here we present a careful study of a quarter filled extended Hubbard model - a simple example where such physics can be studied in detail, and discuss its relevance for the understanding of the phenomenology of low-density two dimensional electron gases.

cond-mat.str-el↗

arXiv2010

Strength of Correlations in electron and hole doped cuprates

High temperature superconductivity was achieved by introducing holes in a parent compound consisting of copper oxide layers separated by spacer layers. It is possible to dope some of the parent compounds with electrons, and their physical properties are bearing some similarities but also significant differences from the hole doped counterparts. Here, we use a recently developed first principles method, to study the electron doped cuprates and elucidate the deep physical reasons why their behavior is so different than the hole doped materials. We find that electron doped compounds are Slater insulators, e.g. a material where the insulating behavior is the result of the presence of magnetic long range order. This is in sharp contrast with the hole doped materials, where the parent compound is a Mott charge transfer insulator, namely a material which is insulating due to the strong electronic correlations but not due to the magnetic order.

cond-mat.str-el↗

arXiv2010

Apical oxygens and correlation strength in electron and hole doped copper oxides

We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to carry out a comparative investigation of a typical electron doped and a typical hole doped copper oxide, NCCO and LSCO respectively. The parent compounds of both materials are strongly correlated electron systems in the vicinity of the metal to charge transfer insulator transition. In NCCO the magnetic long range order is essential to open a charge transfer gap, while Mott physics is responsible for the gap in LSCO. We highlights the role of the apical oxygens in determining the strength of the correlations and obtaining overall good agreement between theory and several experimentally determined quantities. Results for optical conductivity, polarized X-ray absorption and angle resolved photoemission are presented and compared with experiments.

cond-mat.str-el↗