Related papers: Strong Correlation Effects in the Fullerene C20
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
The quasi-one-dimensional linear chain compound HfTe3 is experimentally and theoretically explored in the few- to single-chain limit. Confining the material within the hollow core of carbon nanotubes allows isolation of the chains and…
Two-dimensional complexes of C_20 fullerenes connected to each other by covalent bonds have been studied. Several isomers with different types of intercluster bonds have been revealed. The lifetimes of the (C_20)_MxM systems with M = 2 and…
Recent experimental discovery of fractional Chern insulator in moir\'e Chern band in twisted transition metal dichalocogenide homobilayers has sparked intensive interest in exploring the ways of engineering band topology and correlated…
The one-band and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
The trivalent alkali fullerides A$_3$C$_{60}$, where C$_{60}$ are a well established family of molecular superconductors. The electron pairing has s-wave symmetry and is due to standard electron-phonon coupling, in particular by Jahn-Teller…
We report the results of exact diagonalization studies of Hubbard models on a $4\times 4$ square lattice with periodic boundary conditions and various degrees and patterns of inhomogeneity, which are represented by inequivalent hopping…
Metal-fullerene compounds are characterized by significant electron transfer to the fullerene cage, giving rise to an electric dipole moment. We use the method of electrostatic beam deflection to verify whether such reactions take place…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
We concentrate here on photon absorption as well as electron and positron scattering upon endohedrals that consist of a fullerenes shell and an inner atom A. The aim is to understand the effect of fullerene electron shell in formation of…
Strong correlations occur in magic-angle twisted bilayer graphene (MATBG) when the octet of flat moir\'e minibands centered on charge neutrality (CN) is partially occupied. The octet consists of a single valence band and a single conduction…
The structural, electronic, and magnetic properties of Gd@C_82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local…
Using high-accuracy variational Monte Carlo based on group-convolutional neural networks (GCNNs), we obtain the symmetry-resolved low-energy spectrum of the spin-1/2 Heisenberg model on several highly symmetric fullerene geometries,…
We address the role of electronic correlations in different kinds of band insulators by using the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). An intriguing finding is that electronic correlations turn a metal…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…
We derive an effective Hamiltonian that takes into account the quantum nature of phonons and models cooperative Jahn-Teller effect in the adiabatic regime and at strong electron-phonon coupling in one dimension. Our approach involves…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
Buckminsterfullerene compounds exibit remarkable physics at low temperatures, e.g. high temperature superconductivity in alkali-fullerenes, and ferromagnetism in TDAE -C60. Here we review recent theoretical studies of electron correlations…
We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular…