Related papers: Multiplet Structures of Charged Fullerenes
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and…
In this paper, we have made a comparative study of alpha-alpha scattering using different phenomenological models like Morse, double Gaussian, double Hulthen, Malfliet-Tjon and double exponential for the nuclear interaction and atomic…
We investigate the role of the double exchange mechanism for stability of the metallic C-type antiferromagnetic (C-AF) phase, which was observed experimentally in hole doped La$_{1-x}$Sr$_x$VO$_3$. The double exchange model treats localized…
Charged-hadron transverse-momentum and pseudorapidity distributions in proton-proton collisions at sqrt(s) = 7 TeV are measured with the inner tracking system of the CMS detector at the LHC. The charged-hadron yield is obtained by counting…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
Different models for doping of two-orbital chains with mobile $S=1/2$ fermions and strong, ferromagnetic (FM) Hund's rule couplings stabilizing the S=1 spins are investigated by density matrix renormalization group (DMRG) methods. The…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
The importance of Hund's rule coupling for the stabilization of itinerant ferromagnetism is investigated within a two-band Hubbard model. The magnetic phase diagram is calculated by finite-temperature quantum Monte Carlo simulations within…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
We present our preliminary studies of an effective model of a superconductor with short coherence length involving magnetic interactions. The Hamiltonian considered consists of (i) the effective on-site interaction U, (ii) the intersite…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…
We calculate the effective Coulomb repulsion between electrons/holes, U, and site energy for an isolated BEDT-TTF [bis(ethylenedithio)tetrathiafulvalene] molecule in vacuo. U=4.2 \pm 0.1 eV for 44 experimental geometries taken from a broad…
We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…
The Fourier analysis of the final particle distribution followed by cumulant study of the Fourier coefficient event-by-event fluctuation is one of the main approaches for testing the collective evolution in the heavy-ion collision. Using a…
We apply the Hulth\`en-Kohn method suggested by V. D. Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled-channel systems. This…
Hadrons with explicit gluonic degrees of freedom, such as charmonium hybrids, are key to understanding nonperturbative behavior of strong interaction, yet they remain experimentally elusive. Within a constituent gluon model treating the…
We calculate the electronic properties of the $t$-$J$ model on a $C_{60}$ molecule using the density-matrix renormalization group and show that Hund's first rule is violated and that for an average of three added electron per molecule, an…
We study the ground state quantum spin fluctuations around the N\'eel ordered state for the one-band ($t,U$) Hubbard model on a site-diluted square lattice. An effective spin Hamiltonian, $H_{\rm s}^{(4)}$, is generated using the canonical…
Electron-hydrogen scattering is studied in the Faddeev-Merkuriev integral equation approach. The equations are solved by using the Coulomb-Sturmian separable expansion technique. We present $S$- and $P$-wave scattering and reactions cross…