Related papers: Correlation effects in the electronic structure of…
We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr$_4$Ni$_3$O$_8$ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO$_2$ within the framework of…
Recent work by Kopp and Mannhart on novel electronic systems formed at oxide interfaces has shown interesting effects on the capacitances of these devices. We employ inhomogeneous dynamical mean-field theory to calculate the capacitance of…
We consider the effect of electron-electron interactions on the current-in-plane (CIP) conductivity and exchange coupling energy of a disordered metallic magnetic multilayer. We analyze its dependence on the value of ferromagnetic splitting…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
The mean-field theory represents a useful starting point for studying carrier-induced ferromagnetism in Mn$_x$III$_{1-x}$V diluted magnetic semiconductors. A detail description of these systems requires to include correlations in the…
We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
We have performed a comparative study of the electronic properties of six different electron-doped metal phthalocyanine (MPc) compounds (ZnPc, CuPc, NiPc, CoPc, FePc, and MnPc), in which the electron density is controlled by means of…
The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution…
Magnetic field (H) effects on a correlated electron system with the spin-state degree of freedom are examined. The effective Hamiltonian derived from the two-orbital Hubbard model is analyzed by the mean-field approximation. Applying H to…
The relativistic coupled-cluster theory has been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants for the stable isotopes $^{45}$Sc and $^{89}$Y. The role of electron correlation is found to be…
Magnetic clusters, i.e., assemblies of a finite number (between two or three and several hundred) of interacting spin centers which are magnetically decoupled from their environment, can be found in many materials ranging from inorganic…
One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fr\"ohlich interaction. Modern first-principles electron-phonon calculations treat the Fr\"ohlich interaction in a…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…
We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the presence of electron correlations, and…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Analysis of higher-order correlation functions has become a powerful tool for investigating interacting many-body systems in quantum simulators, such as quantum gas microscopes. Experimental measurements of mixed spin-charge correlation…
We show that the interplay of a high density two-dimensional electron gas and localized electrons in a neighboring Mott insulator leads to kinetic magnetism unique to the Mott/band insulator interface. Our study is based upon a bilayer…
We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy.…