Related papers: Quasiparticle multiplets and 5f electronic correla…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Using inelastic x-ray scattering beyond the dipole limit and hard x-ray photoelectron spectroscopy we establish the dual nature of the U $5f$ electrons in UM$_2$Si$_2$ (M = Pd, Ni, Ru, Fe), regardless of their degree of delocalization. We…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…
Cavity-polaritons in semiconductor microstructures have emerged as a promising system for exploring nonequilibrium dynamics of many-body systems. Key advances in this field, including the observation of polariton condensation,…
Electron-boson coupling is central to a comprehensive understanding of the diverse physical phenomena emerging from many-body interactions. Yet less attention has been paid to how plasmons, collective bosonic modes of electron density…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
Much effort has been devoted to the electronic properties of relatively thick ZrTe5 crystals, focusing on their three-dimensional topological effects. Thin ZrTe5 crystals, on the other hand, were much less explored experimentally. Here we…
In comparison to 3d or 4f metals, magnetism in actinides remains poorly understood due to experimental complications and the exotic behavior of the 5f states. In particular, plutonium metal is most especially vexing. Over the last five…
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…
We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
We study the spin-1/2 Falicov-Kimball model with conduction and localized $f$ electrons on the Penrose lattice using the real-space dynamical mean-field theory. By changing the $f$ electron level, the $f$ electron density at each site…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab-initio band structure from which correlation effects are computed via…
While the high oxidation states in heavy alkali fluorides (Cs, Ba, Ra) have been attributed to a pressure-driven upshift of energy level of inner p states, this route is largely ineffective for Rb because its smaller ionic radius suppresses…
Using a combination of density functional theory and dynamical mean field theory we show that electric polarization and magnetism are strongly intertwined in (TMTTF)$_2$-$X$ (X$=$PF$_6$, As$F_6$, and SbF$_6$) organic crystals and they…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
We study electron correlations in the half-filled Hubbard model on two-dimensional Penrose lattice. Applying the real-space dynamical mean-field theory to large clusters, we discuss how low-temperature properties are affected by the…
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb$_{3}$ skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional…