相关论文: Electronic State and Optical Response in a Hydroge…
Motivated by the gigantic nonlinear optical response in the halogen-bridged Ni-compounds, the underlying electronic states of the compounds are examined in the one-dimensional two-band Hubbard model, by studying the current-current…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
We study the doping-driven Mott metal-insulator transition for multi-orbital Hubbard models with Hund's exchange coupling at finite temperatures. As in the single-orbital Hubbard model, the transition is of first-order within dynamical mean…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid,…
Recently a variety of $\pi$-conjugated polymers have been developed and essayed for a number of applications such as organic light-emitting diodes, organic field-effect transistors, organic photovoltaics, and sensors. Is central for these…
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…
We discuss the consequences of both electron-phonon and electron-electron couplings in 1D and 2D multi-band (Peierls-Hubbard) models. After briefly discussing various analytic limits, we focus on (Hartree-Fock and exact) numerical studies…
It has been more than 40 years since superconductivity was discovered in organic conductors, and the way scientists view organic superconductors has changed over time. At first, the fact that organic conductors exhibit superconductivity was…
The electronic structure and electron-phonon coupling in Y2C3 is investigated using density functional calculations. We find that the Fermi level falls in a manifold of mixed character derived from Y d states and antibonding states…
The fermionic Hubbard model plays a fundamental role in the description of strongly correlated materials. Here we report on the realization of this Hamiltonian using a repulsively interacting spin mixture of ultracold $^{40}$K atoms in a 3D…
We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…
(BEDT-TFF)$_2$I$_3$ charge transfer salts are reported to show superconductivity and pressure induced quasi two-dimensional Dirac cones at the Fermi level. By performing state of the art ab initio calculations in the framework of density…
We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…
We optically probe and electrically control a single artificial molecule containing a well defined number of electrons. Charge and spin dependent inter-dot quantum couplings are probed optically by adding a single electron-hole pair and…
The interplay of electron-electron interactions and spin-orbit coupling leads to a new contribution to the homogeneous optical conductivity of the electron liquid. The latter is known to be insensitive to many-body effects for a…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
We have studied a simple effective model of charge ordered insulators. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interaction Wij (both: nearest-neighbor and…