70 research outputs found
Burial and seed survival in Brassica napus subsp. oleifera and Sinapis arvensis including a comparison of transgenic and non-transgenic lines of the crop
The creation of transgenic plants through genetic engineering has focused interest on how the fitness of a plant species may be altered by small changes in its genome. This study concentrates on a key component of fitness: persistence of seeds overwinter. Seeds of three lines of oilseed rape (Brassica napus subsp. oleifera DC Metzger) and of charlock (Sinapis arvensis L.) were buried in nylon mesh bags at two depths in four habitats in each of three geographically separated sites: Cornwall, Berkshire and Sutherland. Seeds were recovered after 12 and 24 months. Charlock exhibited much greater seed survival (average 60 per cent surviving the first year and 32.5 per cent surviving the second year) than oilseed rape (1.5 per cent surviving the first year and 0.2 per cent surviving the second) at all sites. Charlock showed higher survival at 15 cm burial than 2 cm burial at certain sites, but oilseed rape showed no depth effect. Different genetic lines of oilseed rape displayed different rates of seed survival; non-transgenic rape showed greater survival (2 per cent) than the two transgenic lines, one developed for tolerance to the antibiotic kanamycin (0.3 per cent) and one for tolerance to both kanamycin and the herbicide glufosinate (0.25 per cent). The absolute and relative performances of the different genetic lines of oilseed rape were context specific, illustrating the need to test hypotheses in a wide range of ecological settings
First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions
The electronic structure and total energy were calculated for ordered and
disordered MgO-CaO solid solutions within the multiple scattering theory in
real space and the local density approximation. Based on the dependence of the
total energy on the unit cell volume the equilibrium lattice parameter and
formation energy were determined for different solution compositions. The
formation energy of the solid solutions is found to be positive that is in
agreement with the experimental phase diagram, which shows a miscibility gap.Comment: 11 pages, 3 figure
Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory
Electronic structure calculations performed on very large supercells have
shown that the local charge excesses in metallic alloys are related through
simple linear relations to the local electrostatic field resulting from
distribution of charges in the whole crystal.
By including local external fields in the single site Coherent Potential
Approximation theory, we develop a novel theoretical scheme in which the local
charge excesses for random alloys can be obtained as the responses to local
external fields. Our model maintains all the computational advantages of a
single site theory but allows for full charge relaxation at the impurity sites.
Through applications to CuPd and CuZn alloys, we find that, as a general rule,
non linear charge rearrangements occur at the impurity site as a consequence of
the complex phenomena related with the electronic screening of the external
potential. This nothwithstanding, we observe that linear relations hold between
charge excesses and external potentials, in quantitative agreement with the
mentioned supercell calculations, and well beyond the limits of linearity for
any other site property.Comment: 11 pages, 1 table, 7 figure
Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra
Interpretation of x-ray absorption near-edge structure (XANES) experiments is
often done via analyzing the role of particular atoms in the formation of
specific peaks in the calculated spectrum. Typically, this is achieved by
calculating the spectrum for a series of trial structures where various atoms
are moved and/or removed. A more quantitative approach is presented here, based
on comparing the probabilities that a XANES photoelectron of a given energy can
be found near particular atoms. Such a photoelectron probability density can be
consistently defined as a sum over squares of wave functions which describe
participating photoelectron diffraction processes, weighted by their normalized
cross sections. A fine structure in the energy dependence of these
probabilities can be extracted and compared to XANES spectrum. As an
illustration of this novel technique, we analyze the photoelectron probability
density at the Ti K pre-edge of TiS2 and at the Ti K-edge of rutile TiO2.Comment: Journal abstract available on-line at
http://link.aps.org/abstract/PRB/v65/e20511
Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation
We have used the locally self-consistent Green's function (LSGF) method in
supercell calculations to establish the distribution of the net charges
assigned to the atomic spheres of the alloy components in metallic alloys with
different compositions and degrees of order. This allows us to determine the
Madelung potential energy of a random alloy in the single-site mean field
approximation which makes the conventional single-site density-functional-
theory coherent potential approximation (SS-DFT-CPA) method practically
identical to the supercell LSGF method with a single-site local interaction
zone that yields an exact solution of the DFT problem. We demonstrate that the
basic mechanism which governs the charge distribution is the screening of the
net charges of the alloy components that makes the direct Coulomb interactions
short-ranged. In the atomic sphere approximation, this screening appears to be
almost independent of the alloy composition, lattice spacing, and crystal
structure. A formalism which allows a consistent treatment of the screened
Coulomb interactions within the single-site mean-filed approximation is
outlined. We also derive the contribution of the screened Coulomb interactions
to the S2 formalism and the generalized perturbation method.Comment: 28 pages, 8 figure
Electronic structure study of double perovskites FeReO (A=Ba,Sr,Ca) and SrMoO (M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
We have implemented a systematic LSDA and LSDA+U study of the double
perovskites FeReO (A=Ba,Sr,Ca) and SrMoO
(M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic
properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM)
state of FeReO (A=Ba,Sr) due to a pdd- coupling between the
down-spin Re/Fe orbitals via the intermediate O
ones, also a very similar FiM and HM state of SrFeMoO.
In contrast, a decreasing Fe component at Fermi level () in the
distorted CaFeReO partly accounts for its nonmetallic behavior,
while a finite - coupling between the down-spin
Re/Fe orbitals being present at serves to
stabilize its FiM state. For SrCrMoO compared with
SrFeMoO, the coupling between the down-spin Mo/Cr
orbitals decreases as a noticeable shift up of the Cr 3d
levels, which is likely responsible for the decreasing value and weak
conductivity. Moreover, the calculated level distributions indicate a
Mn(Co)/Mo ionic state in SrMnMoO
(SrCoMoO), in terms of which their antiferromagnetic insulating
ground state can be interpreted. While orbital population analyses show that
owing to strong intrinsic pd covalence effects, SrMoO
(M=Cr,Mn,Fe,Co) have nearly the same valence state combinations, as accounts
for the similar M-independent spectral features observed in them.Comment: 21 pages, 3 figures. to be published in Phys. Rev. B on 15th Se
Magnetism, Critical Fluctuations and Susceptibility Renormalization in Pd
Some of the most popular ways to treat quantum critical materials, that is,
materials close to a magnetic instability, are based on the Landau functional.
The central quantity of such approaches is the average magnitude of spin
fluctuations, which is very difficult to measure experimentally or compute
directly from the first principles. We calculate the parameters of the Landau
functional for Pd and use these to connect the critical fluctuations beyond the
local-density approximation and the band structure.Comment: Replaced with the revised version accepted for publication.
References updated, errors corrected, other change
Electronic structure of fluorides: general trends for ground and excited state properties
The electronic structure of fluorite crystals are studied by means of density
functional theory within the local density approximation for the exchange
correlation energy. The ground-state electronic properties, which have been
calculated for the cubic structures ,, , ,
, -, using a plane waves expansion of the wave
functions, show good comparison with existing experimental data and previous
theoretical results. The electronic density of states at the gap region for all
the compounds and their energy-band structure have been calculated and compared
with the existing data in the literature. General trends for the ground-state
parameters, the electronic energy-bands and transition energies for all the
fluorides considered are given and discussed in details. Moreover, for the
first time results for have been presented
Screened Coulomb interactions in metallic alloys: II Screening beyond the single-site and atomic sphere approximations
A quantitative description of the configurational part of the total energy of
metallic alloys with substantial atomic size difference cannot be achieved in
the atomic sphere approximation: It needs to be corrected at least for the
multipole moment interactions in the Madelung part of the one-electron
potential and energy. In the case of a random alloy such interactions can be
accounted for only by lifting the atomic sphere and single-site approximations,
in order to include the polarization due to local environment effects.
Nevertheless a simple parameterization of the screened Coulomb interactions for
the ordinary single-site methods, including the generalized perturbation
method, is still possible. We obtained such a parameterization for bulk and
surface NiPt alloys, which allows one to obtain quantitatively accurate
effective interactions in this system.Comment: 24 pages, 2 figure
Donor states in modulation-doped Si/SiGe heterostructures
We present a unified approach for calculating the properties of shallow
donors inside or outside heterostructure quantum wells. The method allows us to
obtain not only the binding energies of all localized states of any symmetry,
but also the energy width of the resonant states which may appear when a
localized state becomes degenerate with the continuous quantum well subbands.
The approach is non-variational, and we are therefore also able to evaluate the
wave functions. This is used to calculate the optical absorption spectrum,
which is strongly non-isotropic due to the selection rules. The results
obtained from calculations for Si/SiGe quantum wells allow us to
present the general behavior of the impurity states, as the donor position is
varied from the center of the well to deep inside the barrier. The influence on
the donor ground state from both the central-cell effect and the strain arising
from the lattice mismatch is carefully considered.Comment: 17 pages, 10 figure
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