Related papers: Charge Ordering and Spin gap in NaV_2O_5
Effects of the nearest neighbor Coulomb interaction on nanographene ribbons with zigzag edges are investigated using the extended Hubbard model within the unrestricted Hartree-Fock approximation. The nearest Coulomb interaction stabilizes a…
We present microscopic estimates for the spin-spin and spin-speudospin interactions of the quarter-filled ladder compound NaV2O5, obtained by exactly diagonalizing appropriate clusters of the underlying generalized Hubbard Hamiltonian. We…
The nature of electronic states due to strong correlation and geometric frustration on the triangular lattice is investigated in connection to the unconventional insulating state of Na$_x$CoO$_2$ at $x=0.5$. We study an extended Hubbard…
Based on recent experimental evidences that the electronic charge degrees of freedom plays an essential role in the spin-Peierls--like phase transition of NaV$_2$O$_5$, we first make the mapping of low-energy electronic states of the…
Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund's coupling. Despite increasing awareness of this regime dubbed Hund's metal, effect of nonlocal interaction is still elusive. Here we…
Electronic structure of stripe ordered La$_{2-x}$Sr$_{x}$NiO$_{4}$ is investigated. The system with x=1/3 is insulator, in LSDA+U calculations, and shows charge and spin stripe, consistent with the experimental results. Highly correlated…
In this review we present results of our theoretical study of charge and spin ordering in strongly correlated electron systems obtained within various generalizations of the Falicov-Kimball model. The primary goal of this study was to…
We investigate charge ordering in the presence of electron-phonon coupling for quarter-filled ladder systems by using Exact Diagonalization. As an example we consider NaV2O5 using model parameters obtained from first-principles…
We propose the origin of the charge-ordered stripe structure with the orbital ordering observed experimentally in La_(1-x)Ca_(x)MnO_(3) (x=1/2, 2/3), in which the long-range Coulomb interaction plays an essential role. We study a Hubbard…
We argue that in the quarter-filled ladder compound NaV_2O_5 the quasi-one-dimensional spin system is strongly coupled to a low-energy antiferroelectric mode of the excitonic type. This mode results from the interplay between the electron…
We consider the effects of charge ordering in NaV_2O_5 (below T_SP) on the exchange constants and on the magnon dispersion. We show that the experimentally observed splitting of the magnon branches along the a direction is induced by charge…
The nature of insulating state driven by electronic correlations in the quarter-filled ladder compound $\alpha'$NaV$_{2}$O$_{5}$ is investigated within a cluster dynamical mean-field approach. An extended Hubbard model with first-principle…
We report {\it ab initio} calculations of the charge ordering in $\alpha^\prime NaV_2O_5$ using large configurations interaction methods on embedded fragments. Our major result is that the $2p_y$ electrons of the bridging oxygen of the…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
The ordering of Na ions in Na$_x$CoO$_2$ is investigated systematically by combining detailed density functional theory (DFT) studies with model calculations. Various ground state ordering patterns are identified, and they are in excellent…
Spontaneous charge ordering occurring in correlated systems may be considered as a possible route to generate effective lattice structures with unconventional couplings. For this purpose we investigate the phase diagram of doped extended…
The nature of the insulating ground state in quasi-two-dimensional organic conductor lambda-(BETS)_2GaX_zY_{4-z}, where the existence of a spin gap is suggested by susceptibility measurement, has been studied theoretically. Hartree-Fock…
The strong line broadening observed in electron spin resonance on NaV$_2$O$_5$ is found to originate from an unusual type of the symmetric anisotropic exchange interaction with simultaneous spin-orbit coupling on both sites. The…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…
The effects of electron correlation in the quasi-two-dimensional organic conductor \alpha-(BEDT-TTF)2I3 are investigated theoretically by using an extended Hubbard model with on-site and nearest-neighbor Coulomb interactions. A variational…