On the ab initio evaluation of Hubbard parameters. II. kappa-(BEDT-TTF)[sub 2]Cu[N(CN)[sub 2]]Br

Fortunelli, Alessandro; Painelli, Anna
May 1997
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8051
Academic Journal
Reports that a proposed approach for ab initio evaluation of Hubbard parameters is applied to BEDT-TTF dimers. Positioning of the dimers; Description of the electronic structure of the dimers by the standard Extended Hubbard Model.


Related Articles

  • On the ab initio evaluation of Hubbard parameters. I. The analytical approach in the absence of... Fortunelli, Alessandro; Painelli, Anna // Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8041 

    Studies a theoretical approach for the ab initio derivation of the parameters obtained in the Hubbard Model under the fundamental assumption that the orbital relaxation represents a negligible effect for the system. Empirical model two-electron Hamiltonian for a one-band dimer; Effective values...

  • On the adsorption and formation of Pt dimers on the CeO2(111) surface. Bruix, Albert; Nazari, Fariba; Neyman, Konstantin M.; Illas, Francesc // Journal of Chemical Physics;12/28/2011, Vol. 135 Issue 24, p244708 

    The direct adsorption of Pt2 dimers on CeO2(111) and their formation from isolated adsorbed Pt atoms have been studied using periodic slab model calculations based on density functional theory and including the so-called on-site Hubbard parameter (GGA + U). In the most stable configuration Pt2...

  • Antiferromagnetism in the Hubbard model. Mironov, G. I. // Physics of the Solid State;Sep97, Vol. 39 Issue 9, p1420 

    The energy spectrum of the two-sublattice Hubbard model is obtained in the static-fluctuation approximation. It is shown how the structure of the energy spectrum is modified as the parameters of the Hubbard model are varied. The ground state of the simple Hubbard model of dimension d = 2 is the...

  • Nonphonon mechanism of superconductivity in compounds with quasi-two-dimensional complexes RuO[sub 2]. Karamov, S. A. // Physics of the Solid State;Jun98, Vol. 40 Issue 6, p897 

    The characteristics of nonphonon pairing of hybridized p and d electrons in planar complexes RuO[sub 2] are studied in the presence of a strong short-range Hubbard repulsion. The phase diagram of superconductivity as a function of the degree of underfilling of the 2p[sup 6] and 4d[sup 6] shells...

  • Two-Particle States in the 2D Hubbard model. Saakyan, A. S. // Physics of the Solid State;May2000, Vol. 42 Issue 5, p960 

    An exact solution is proposed for the problem of two singlet electrons (zero-spin bosons) interacting through a Hubbard-type potential on a bounded quadratic lattice. Exact two-particle states and the energy spectrum are constructed.

  • On the spectrum of the Hubbard model with infinite repulsion on anisotropic triangular... Cheranovskii, V. O.; Ezerskaya, E. V. // Low Temperature Physics;Apr99, Vol. 25 Issue 4, p280 

    Examines low-energy states of the Hubbard model with infinite electron repulsion on an anisotropic triangular strip-type lattice formed by weakly interacting linear segments. Estimates of the stability region boundaries for the ferromagnetic ground state of the lattice; One-magnon spectrum of...

  • On the ground state of the Hubbard model with strong repulsion. Mikhailova, Ju. V. // Low Temperature Physics;Jun99, Vol. 25 Issue 6, p414 

    Studies the ground state of the Hubbard model with strong repulsion. Upper estimate of the difference between the ground-state energy with a spin differing from the maximum spin by unity and the energy of Nagaoka state; Estimate for the maximum eigenvalue of Hamiltonian.

  • On the effect of van Hove singularities on the critical field of type-II superconductors. Zaıtsev, R. O. // JETP Letters;1/10/97, Vol. 65 Issue 1, p74 

    The properties of the two-dimensional Hubbard model with strong repulsion are studied under the condition that the Fermi surface passes through van Hove singularities. The upper critical field is calculated under conditions where there is no relaxation. © 1997 American Institute of Physics.

  • Incremental expansions for Hubbard–Peierls systems. Malek, J.; Kladko, K.; Flach, S. // JETP Letters;6/25/98, Vol. 67 Issue 12, p1052 

    The ground state energies of infinite half-filled Hubbard-Peierls chains are investigated by combining an incremental expansion with exact diagonalization of finite chain segments. The ground-state energy of equidistant infinite Hubbard (Heisenberg) chains is calculated with a relative error of...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics