1,700 research outputs found
Magnetic and orbital order in overdoped bilayer manganites
The magnetic and orbital orders for the bilayer manganites in the doping
region have been investigated from a model that incorporates the
two orbitals at each Mn site, the inter-orbital Coulomb interaction and
lattice distortions. The usual double exchange operates via the orbitals.
It is shown that such a model reproduces much of the phase diagram recently
obtained for the bilayer systems in this range of doping. The C-type phase with
() spin order seen by Ling et al. appears as a natural consequence
of the layered geometry and is stabilised by the static distortions of the
system. The orbital order is shown to drive the magnetic order while the
anisotropic hopping across the orbitals, layered nature of the underlying
structure and associated static distortions largely determine the orbital
arrangements.Comment: 8 pages, 5 figure
An extended Falicov-Kimball model on a triangular lattice
The combined effect of frustration and correlation in electrons is a matter
of considerable interest of late. In this context a Falicov-Kimball model on a
triangular lattice with two localized states, relevant for certain correlated
systems, is considered. Making use of the local symmetries of the model, our
numerical study reveals a number of orbital ordered ground states, tuned by the
small changes in parameters while quantum fluctuations between the localized
and extended states produce homogeneous mixed valence. The inversion symmetry
of the Hamiltonian is broken by most of these ordered states leading to
orbitally driven ferroelectricity. We demonstrate that there is no spontaneous
symmetry breaking when the ground state is inhomogeneous. The study could be
relevant for frustrated systems like , (in its low temperature
C2/m phase) where two Mott localized states couple to a conduction band.Comment: 6 pages, 8 figure
Semiclassical Electron Correlation in Density-Matrix Time-Propagation
Lack of memory (locality in time) is a major limitation of almost all present
time-dependent density functional approximations. By using semiclassical
dynamics to compute correlation effects within a density-matrix functional
approach, we incorporate memory, including initial-state dependence, as well as
changing occupation numbers, and predict more observables in strong-field
applications.Comment: 4.5 pages, 1 figur
Time-dependent density functional theory: Past, present, and future
Time-dependent density functional theory (TDDFT) is presently enjoying
enormous popularity in quantum chemistry, as a useful tool for extracting
electronic excited state energies. This article discusses how TDDFT is much
broader in scope, and yields predictions for many more properties. We discuss
some of the challenges involved in making accurate predictions for these
properties.Comment: 12 pages, 4 figure
Gluconeogenic mutations in Pseudomonas aeruginosa: genetic linkage between fructose-bisphosphate aldolase and phosphoglycerate kinase
Mutants of mucoid Pseudomonas aeruginosa defective in fructose-bisphosphate aldolase (FBA), NADP-linked glyceraldehyde-3-phosphate dehydrogenase (GAP) or 3-phosphoglycerate kinase (PGK) were unable to grow on gluconeogenic precursors like glutamate, succinate or lactate. The gap and pgk mutants could grow on glucose, gluconate or glycerol, but fba mutants could not. This suggests that the metabolism of glucose or gluconate does not require either PGK or NADP-linked GAP but does require the operation of the aldolase-catalysed step. For gluconeogenesis, however, all three steps are essential. Recombinant plasmids carrying genes for FBA, PGK, GAP or phospho-2-keto-3-deoxygluconate aldolase (EDA) activities were constructed from a genomic library of mucoid P. aeruginosa selecting for complementation of deficiency mutations. Analysis of their complementation profile indicated that one group of plasmids carried fba and pgk genes, while another group carried eda, 6-phosphogluconate dehydratase (edd) and glucose-6-phosphate dehydrogenase (zwf) genes. The gap gene was not linked to any of these markers. Partial restoration of FBA activity in spontaneous revertants of Fba mutants was accompanied by a concomitant loss of PGK activity. These experiments indicate a linkage between the fba and pgk genes on the P. aeruginosa chromosome
On the density-potential mapping in time-dependent density functional theory
The key questions of uniqueness and existence in time-dependent density
functional theory are usually formulated only for potentials and densities that
are analytic in time. Simple examples, standard in quantum mechanics, lead
however to non-analyticities. We reformulate these questions in terms of a
non-linear Schr\"odinger equation with a potential that depends non-locally on
the wavefunction.Comment: 8 pages, 2 figure
Charge order and phase segregation in overdoped bilayer manganites
There have been recent reports of charge ordering around in the
bilayer manganites. At , there appears to be a coexistence region of
layered A-type antiferromagnetc and charge order. There are also reports of
orbital order in this region without any Jahn-Teller effect. Based on physical
grounds, this region is investigated from a model that incorporates the two
orbitals at each Mn site and a near-neighbour Coulomb repulsion. It is
shown that there indeed is both charge and orbital order close to the
half-doped region coincident with a layered magnetic structure. Although the
orbital order is known to drive the magnetic order, the layered magnetic
structure is also favoured in this system by the lack of coherent transport
across the planes and the reduced dimensionality of the lattice. The
anisotropic hopping across the orbitals and the underlying layered
structure largely determine the orbital arrangements in this region, while the
charge order is primarily due to the long range interactions.Comment: 6 pages, 6 figure
Ferromagnetism in Fe-substituted spinel semiconductor ZnGaO
Motivated by the recent experimental observation of long range ferromagnetic
order at a relatively high temperature of 200K in the Fe-doped ZnGaO
semiconducting spinel, we propose a possible mechanism for the observed
ferromagnetism in this system. We show, supported by band structure
calculations, how a model similar to the double exchange model can be written
down for this system and calculate the ground state phase diagram for the two
cases where Fe is doped either at the tetrahedral position or at the octahedral
position. We find that in both cases such a model can account for a stable
ferromagnetic phase in a wide range of parameter space. We also argue that in
the limit of high Fe concentration at the tetrahedral positions a
description in terms of a two band model is essential. The two orbitals
and the hopping between them play a crucial role in stabilizing the
ferromagnetic phase in this limit. The case when Fe is doped simultaneously at
both the tetrahedral and the octahedral position is also discussed.Comment: 10 pages, 9 figures, added text, J. Phys. Cond. Mat. (to appear
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