Related papers: Quasiparticle multiplets and 5f electronic correla…
The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np) standard DFT (Density Functional Theory) description with…
We study the spin-dependent electronic structure of UTe and UT_{2}Si_{2} (T=Cu and Mn) compounds with a combination of x-ray magnetic circular dichroism measurements and first principle calculations. By exploiting the presence of sizable…
We investigate the normal state of the superconducting compound PuCoGa$_5$ using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the…
Exotic electronic states are realized in novel quantum materials. This field is revolutionized by the topological classification of materials. Such compounds necessarily host unique states on their boundaries. Scanning tunneling microscopy…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
Observation of large non-saturating magnetoresistance in rare-earth monopnictides has raised enormous interest in understanding the role of its electronic structure. Here, by a combination of molecular-beam epitaxy, low-temperature…
The intermediate-valence compound SmB6 is a well-known Kondo insulator, in which hybridization of itinerant 5d electrons with localized 4f electrons leads to a transition from metallic to insulating behavior at low temperatures. Recent…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…
In order to clarify exotic multipole properties of filled skutterudites, we evaluate multipole susceptibility for $n$=1$\sim$5, where $n$ is the local $f$-electron number, on the basis of a multiorbital Anderson model constructed using the…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Systematic angle-resolved photoemission spectroscopy (ARPES) experiments have been carried out to investigate the bulk and (100) surface electronic structures of a topological mixed-valence insulator candidate, YbB6. The bulk states of YbB6…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
Quasiparticle interference has been used frequently for the purpose of unraveling the electronic states in the vicinity of the Fermi level as well as the nature of superconducting gap in the unconventional superconductors. Using the…
We investigate the electronic state and the superconductivity in the 5-orbital Hubbard model for iron pnictides by using the dynamical mean-field theory in conjunction with the Eliashberg equation. The renormalization factor exhibits…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…