Related papers: Orbital-dependent correlations in PuCoGa$_5$
The relativistic energy-band calculations have been carried out for UFeGa_{5}, UCoGa_{5} and URhGa_{5} under the assumption that 5f-electrons are itinerant. A hybridization between the U 5f state and Ga 4p state occurs in the vicinity of…
The electronic states near the Fermi level of recently discovered superconductor Ba$_2$CuO$_{4-\delta}$ consist primarily of the Cu $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals. We investigate the electronic correlation effect and the orbital…
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…
Using different techniques, and Fermi-liquid relationships, we calculate the variation with applied magnetic field (up to second order) of the zero-temperature equilibrium conductance through a quantum dot described by the impurity Anderson…
A century on from its discovery, a complete fundamental understanding of superconductivity is still missing. Considerable research efforts are currently devoted to elucidating mechanisms by which pairs of electrons can bind together through…
LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
We have performed high-resolution powder x-ray diffraction measurements on a sample of $^{242}$PuCoGa$_{5}$, the heavy-fermion superconductor with the highest critical temperature $T_{c}$ = 18.7 K. The results show that the tetragonal…
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
We report on the result of quantum Monte Carlo simulation of quasi-one-dimensional electron systems at 1/4-filling, considering organic superconductors such as TMTSF- and TMTTF-salts. We focus on the effect of dimensionality (interchain…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
Low-energy instabilities in the hole doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of…
Novel electronic phenomena frequently form in heavy fermions as a consequence of the mutual nature of localization and itineracy of f electrons. On the magnetically ordered side of the heavy fermion phase diagram, f moments are expected to…
The role of Coulomb correlations in the iron pnictide LaFeAsO is studied by generalizing exact diagonalization dynamical mean field theory to five orbitals. For rotationally invariant Hund's rule coupling a continuous transition from a…
We present a detailed temperature and frequency dependence of the optical conductivity measured on clean high quality single crystals of URu$_{2}$Si$_{2}$ of $ac$- and $ab$-plane surfaces. Our data demonstrate the itinerant character of the…
Metals typically have multiple Fermi surface sheets, and when they enter the superconducting state, some electrons on these sheets may remain uncondensed, or their superconducting pairs can be rapidly destroyed by a magnetic field.…
Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Finding of unconventional superconductivity (USC) in FeSe in an electronic "normal" state with broken $C_{4v}$ rotational symmetry testifies to the diversity of pairing states in Fe-based superconductors. Moreover, such USC emerges as a…