Related papers: Charge excitations in NaV$_{2}$O$_{5}$
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
Motivated by the recent finding that doped edge-sharing Cu-O chain compounds like Na$_3$Cu$_2$O$_4$ and Na$_8$Cu$_5$O$_{10}$ are realizations of one-dimensional Wigner crystals, we study the optical spectra of such systems. Charge…
As a generic model describing quasi-one-dimensional Mott and Peierls insulators, we investigate the Holstein-Hubbard model for half-filled bands using numerical techniques. Combining Lanczos diagonalization with Chebyshev moment expansion…
A significant frequency dependence of the ESR line width is found in NaV_2O_5 between 34-100 K and the line width increases as the resonance frequency is increased from 95 GHz to 760 GHz. The observed frequency dependence is qualitatively…
The charged-current quasi-elastic scattering of muon neutrinos on oxygen target is computed for neutrino energies between 200 MeV and 2.5 GeV using the relativistic distorted-wave impulse approximation with relativistic optical potential,…
A consistent description of low-energy charge and spin responses of the insulating Sr_2CuO_2Cl_2 lamellar system is found in the framework of a one-band Hubbard model which besides $U$ includes hoppings up to 3^{rd} nearest-neighbors. By…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
Motivated by recent experiments on vanadium spinels, $A$V$_2$O$_4$, that show an increasing degree of electronic delocalization for smaller cation sizes, we study the evolution of orbital ordering (OO) between the strong and…
To discuss a possibility that the superconductivities in Na_xCoO_2yH_2O are induced by the electron correlation, we investigate the possible pairing symmetry based on the single-band Hubbard model whose dispersion of the bare energy band is…
We present a numerical study of the charge dynamical structure factor N(k,omega) of a one-dimensional (1D) ionic Hubbard model in the Mott insulator phase. We show that the low-energy spectrum of N(k,omega) is expressed in terms of the spin…
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for…
To investigate the possibility of charge order and superconductivity in a doped two-dimensional triangular lattice, we study the extended Hubbard model with variational Monte Carlo method. At n=2/3, a commensurate filling for a triangular…
The Landauer transport formulation is generalized to the case of a dynamic scatterer with an arbitrary energy level structure, weakly coupled to a long ideal noninteracting wire. The two-terminal linear conductance of the device is…
Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is…
The heat capacity of superconducting Na(x)CoO(2)*yH(2)O was measured and the data are discussed based on three different models: The thermodynamic Ginzburg-Landau model, the BCS theory, and a model including the effects of line nodes in the…
We present low temperature Raman spectra of $NaV_2O_5$ single crystal. The assignation of the observed modes is done on the basis of Monte Carlo calculation of excited states of Heisenberg dimerized Hamiltonian, without frustration. We…
We consider ultracold bosonic atoms in an optical lattice with an external trapping potential. To study the excitation energies of the resulting Bose-Hubbard model, we develop a method based on a time-dependent generalization of the…