29,976 research outputs found
Equilibrium Properties of Quantum Spin Systems with Non-additive Long-Range Interactions
We study equilibrium states of quantum spin systems with non-additive
long-range interactions by adopting an appropriate scaling of the interaction
strength, i.e., the so called Kac prescription. In classical spin systems, it
is known that the equilibrium free energy is obtained by minimizing the free
energy functional over the coarse-grained magnetization. Here we show that it
is also true for quantum spin systems. From this observation, it is found that
when the canonical ensemble and the microcanonical ensemble are not equivalent
in some parameter region, it is not necessarily justified to replace the actual
long-range interaction by the infinite-range interaction (Curie-Weiss type
interaction). On the other hand, in the parameter region where the two
ensembles are equivalent, this replacement is always justified. We examine the
Heisenberg XXZ model as an illustrative example, and discuss the relation to
experiments.Comment: 13 pages, two columns; to appear in Phys. Rev.
Multi-Orbital Molecular Compound (TTM-TTP)I_3: Effective Model and Fragment Decomposition
The electronic structure of the molecular compound (TTM-TTP)I_3, which
exhibits a peculiar intra-molecular charge ordering, has been studied using
multi-configuration ab initio calculations. First we derive an effective
Hubbard-type model based on the molecular orbitals (MOs) of TTM-TTP; we set up
a two-orbital Hamiltonian for the two MOs near the Fermi energy and determine
its full parameters: the transfer integrals, the Coulomb and exchange
interactions. The tight-binding band structure obtained from these transfer
integrals is consistent with the result of the direct band calculation based on
density functional theory. Then, by decomposing the frontier MOs into two
parts, i.e., fragments, we find that the stacked TTM-TTP molecules can be
described by a two-leg ladder model, while the inter-fragment Coulomb energies
are scaled to the inverse of their distances. This result indicates that the
fragment picture that we proposed earlier [M.-L. Bonnet et al.: J. Chem. Phys.
132 (2010) 214705] successfully describes the low-energy properties of this
compound.Comment: 5 pages, 4 figures, published versio
Nonlinear Conduction by Melting of Stripe-Type Charge Order in Organic Conductors with Triangular Lattices
We theoretically discuss the mechanism for the peculiar nonlinear conduction
in quasi-two-dimensional organic conductors \theta-(BEDT-TTF)2X
[BEDT-TTF=bis(ethylenedithio)tetrathiafulvalene] through the melting of
stripe-type charge order. An extended Peierls-Hubbard model attached to
metallic electrodes is investigated by a nonequilibrium Green's function
technique. A novel current-voltage characteristic appears in a coexistent state
of stripe-type and nonstripe 3-fold charge orders, where the applied bias melts
mainly the stripe-type charge order through the reduction of lattice
distortion, whereas the 3-fold charge order survives. These contrastive
responses of the two different charge orders are consistent with the
experimental observations.Comment: 5 pages, 4 figures, to appear in J. Phys. Soc. Jp
First-Principles Study of Electronic Structure in -(BEDT-TTF)I at Ambient Pressure and with Uniaxial Strain
Within the framework of the density functional theory, we calculate the
electronic structure of -(BEDT-TTF)I at 8K and room temperature
at ambient pressure and with uniaxial strain along the - and -axes. We
confirm the existence of anisotropic Dirac cone dispersion near the chemical
potential. We also extract the orthogonal tight-binding parameters to analyze
physical properties. An investigation of the electronic structure near the
chemical potential clarifies that effects of uniaxial strain along the a-axis
is different from that along the b-axis. The carrier densities show
dependence at low temperatures, which may explain the experimental findings not
only qualitatively but also quantitatively.Comment: 10 pages, 7 figure
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