Related papers: Generalized Hund's rule for two-atom systems
A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realised in Ca$_2$RuO$_4$. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the…
Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with…
Motivated by the recent discovery of superconductivity in infinite-layer nickelates RE$_{1-\delta}$Sr$_\delta$NiO$_2$ (RE$=$Nd, Pr), we study the role of Hund's coupling $J$ in a quarter-filled two-orbital Hubbard model which has been on…
Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…
We examine the orbital-selective Mott transition in the non-hybridized two-band Hubbard model using the dynamical mean-field theory. We find that the orbital-selective Mott transition could be quantitatively depicted by the {local two-qubit…
Mott-Hubbard and Hund electron correlations have been realized thus far in separate classes of materials. Here, we show that a single moir\'e homobilayer encompasses both kinds of physics in a controllable manner. We develop a microscopic…
Spin wave excitations and stability of the (0,pi) ordered SDW state are investigated within the minimal two-band model for iron pnictides including a Hund's coupling term. The SDW state is shown to be stable in two distinct doping regimes…
We point out the generic competition between the Hund's coupling and the spin-orbit coupling in correlated materials, and this competition leads to an electronic dilemma between the Hund's metal and the relativistic insulators. Hund's…
We investigate the Mott transitions in the two-orbital Hubbard model with different bandwidths. By combining dynamical mean field theory with the exact diagonalization, we discuss the stability of itinerant quasi-particle states in each…
We calculate the spectra and spin susceptibilities of a Hubbard model with two bands having different bandwidths but the same on-site interaction, with parameters close to the orbital-selective Mott transition, using dynamical mean-field…
The ground-state energy, the addition energies and the optical absorption spectra are derived for interacting polarons in parabolic quantum dots in three and two dimensions. A path integral formalism for identical particles is used in order…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
In this work, we investigate the microscopic origin of magnetism in $\mathrm{SrCoO_3}$ by incorporating electronic correlations within the dynamical mean-field theory (DMFT) framework. We note a remarkable agreement of the calculated…
We study the orbital and spin configurations of up to six electrons or holes charged into self-assembled InAs/GaAs quantum dots via single-particle pseudopotential and many-particle configuration interaction method. We find that while the…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hund's metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic…
The unrestricted Pople-Nesbet approach for real atoms is adapted to quantum dots, the man-made artificial atoms, under applied magnetic field. Gaussian basis sets are used instead of the exact single-particle orbitals in the construction of…
Physical properties of multi-orbital materials depend not only on the strength of the effective interactions among the valence electrons but also on their type. Strong correlations are caused by either Mott physics that captures the Coulomb…
We extend the renormalized perturbation theory for the single impurity Anderson model to the n-channel model with a Hund's rule coupling, and show that the exact results for the spin, orbital and charge susceptibilities, as well as the…
We use the Path Integral Monte Carlo method to investigate the interplay between shell effects and electron correlations in single quantum dots with up to 12 electrons. By use of an energy estimator based on the hypervirial theorem of…