Related papers: Site and orbital selective correlations in $\beta$…

A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…

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…

We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…

The local structure of beta-tantalum was investigated by comparing experimental extended x-ray absorption fine structure (EXAFS) measurements with calculated spectra of proposed models. Four possible structure candidates were examined: a…

Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…

RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…

Electronic structure calculations combining the local-density approximation with an exact diagonalization of the Anderson impurity model show an intermediate 5f^5-5f^6-valence ground state and delocalization of the 5f^5 multiplet of the Pu…

We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving…

The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT), we investigate the correlated electronic structures of La$_3$Ni$_2$O$_7$ under high pressure. Our calculations show that La$_3$Ni$_2$O$_7$ is a multi-orbital…

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…

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…

When localized spins on different d orbitals prefer different types of antiferromagnetic ordering, the Hund's rule coupling creates frustration. Using spin-wave theory we study the case of two such orbitals on a square lattice coupled…

The transferred hyperfine interaction between nuclear and electron spins in an heavy fermion material depends on the hybridization between the $f$-electron orbitals and those surrounding a distant nucleus. In CeMIn$_5$ (M=Rh, Ir, Co), both…

An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…

Utilizing a combination of dynamical mean field theory and density functional theory (DMFT/DFT), it has been theoretically proposed that PuB$_6$ is a strongly correlated topological insulator characterized by nontrivial $\mathbf{Z}_{2}$…