39,374 research outputs found
Interplay between elastic fields due to gravity and a partial dislocation for a hard-sphere crystal coherently grown under gravity: driving force for defect disappearance
We previously observed that an intrinsic staking fault shrunk through a glide
of a Shockley partial dislocation terminating its lower end in a hard-sphere
crystal under gravity coherently grown in by Monte Carlo simulations
[Mori et al., Molec. Phys. 105, 1377 (2007)]; it was an answer to a one-decade
long standing question why the stacking disorder in colloidal crystals reduced
under gravity [Zhu et al., Nature 387, 883 (1997)]. Here, we present an elastic
energy calculation; in addition to the self-energy of the partial dislocation
[Mori et al., Prog. Theor. Phys. Suppl. 178, 33 (2009)] we calculate the
cross-coupling term between elastic field due to gravity and that due to a
Shockley partial dislocation. The cross term is a increasing function of the
linear dimension R over which the elastic field expands, showing that a driving
force arises for the partial dislocation moving toward the upper boundary of a
grain.Comment: 8pages, 4figures, to be published in Molecular Physic
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
Temperature Dependence of Thermopower in Strongly Correlated Multiorbital Systems
Temperature dependence of thermopower in the multiorbital Hubbard model is
studied by using the dynamical mean-field theory with the non-crossing
approximation impurity solver. It is found that the Coulomb interaction, the
Hund coupling, and the crystal filed splitting bring about non-monotonic
temperature dependence of the thermopower, including its sign reversal. The
implication of our theoretical results to some materials is discussed.Comment: 3 pages, 3 figure
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