Related papers: Strong Correlation Effects in the Fullerene C20

The thermoelectric power S is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation…

Here we use a description of the electronic correlations contained in the Hubbard model on the square-lattice perturbed by very weak three-dimensional uniaxial anisotropy in terms of the residual interactions of charge $c$ fermions and…

A two-layer Heisenberg antiferromagnet is studied as a model of the bilayer cuprate YBa$_2$Cu$_3$O$_6$. Quantum Monte Carlo results are presented for the temperature dependence of the spin correlation length, the static structure factor,…

Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface (PES) determination as examples of…

Using finite-temperature determinantal quantum Monte Carlo simulations, we examine the thermodynamic properties of the extended Hubbard model on the half-filled square lattice in the Slater regime at intermediate coupling. We consider both…

Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…

In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…

We present the main features of the electronic structure of the heavy atoms that is best of all seen in photoionization. We acknowledge how important was and still is investigation of the interaction between low- and high frequency lasers…

The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

Twisted bilayer transition metal dichalcogenides have emerged as important model systems for the investigation of correlated electron physics because their interaction strength, carrier concentration, band structure, and inversion symmetry…

Using density-functional theory (DFT) and its extension to DFT+$U$, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently in thin films of SrCrO$_3$. The metal-insulator transition…

A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…

Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells such as fullerene C$_{80}$ can be introduced to improve their stability. In…

We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…

The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…

We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…

The assembly of molecules to form covalent networks can create varied lattice structures with distinct physical and chemical properties from conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks,…