6,112 research outputs found
First principles study of local electronic and magnetic properties in pure and electron-doped NdCuO
The local electronic structure of Nd2CuO4 is determined from ab-initio
cluster calculations in the framework of density functional theory.
Spin-polarized calculations with different multiplicities enable a detailed
study of the charge and spin density distributions, using clusters that
comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated
by two different approaches and the resulting changes in the local charge
distribution are studied in detail and compared to the corresponding changes in
hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is
investigated in detail and good agreement is found with experimental values. In
particular the drastic reduction of the main component of the EFG in the
electron-doped material with respect to LaCuO4 is explained by a reduction of
the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical
shieldings at the copper nucleus are determined and are compared to results
obtained from NMR measurements. The magnetic hyperfine coupling constants are
determined from the spin density distribution
Cohesive energies of cubic III-V semiconductors
Cohesive energies for twelve cubic III-V semiconductors with zincblende
structure have been determined using an ab-initio scheme. Correlation
contributions, in particular, have been evaluated using the coupled-cluster
approach with single and double excitations (CCSD). This was done by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock data, we
recover about 92 \% of the experimental cohesive energies.Comment: 16 pages, 1 figure, late
Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
A fully ab initio scheme based on quantum chemical wavefunction methods is
used to investigate the correlated multiorbital electronic structure of a
3d-metal compound, LaCoO3. The strong short-range electron correlations,
involving both Co and O orbitals, are treated by multireference techniques. The
use of effective parameters like the Hubbard U and interorbital U', J terms and
the problems associated with their explicit calculation are avoided with this
approach. We provide new insight into the spin-state transition at about 90 K
and the nature of charge carriers in the doped material. Our results indicate
the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we
explain the paramagnetic phase in the low-temperature lightly doped compound
through the formation of Zhang-Rice-like O hole states and ferromagnetic
clusters
Ground-state properties of rutile: electron-correlation effects
Electron-correlation effects on cohesive energy, lattice constant and bulk
compressibility of rutile are calculated using an ab-initio scheme. A
competition between the two groups of partially covalent Ti-O bonds is the
reason that the correlation energy does not change linearly with deviations
from the equilibrium geometry, but is dominated by quadratic terms instead. As
a consequence, the Hartree-Fock lattice constants are close to the experimental
ones, while the compressibility is strongly renormalized by electronic
correlations.Comment: 1 figure to appear in Phys. Rev.
Reproductive Performance and Condition of White-Tailed Deer in Ohio
Author Institution: Ohio Department of Natural Resources, Division of WildlifeInformation on reproductive performance and body condition in white-tailed deer (Odocoileus virginianus) was obtained in 1981-83 for the glaciated farmland and unglaciated hill country regions of Ohio. Uterine analysis of 275 farmland does and 129 hill country does showed that farmland fawns had a higher reproductive rate (0.85 fetus/doe) than did hill country fawn does (0.62 fetus/doe). Fetuses:doe ratios for yearlings (farmland = 1.89, hill country = 1.84) and adults (farmland = 1.85, hill country = 1.78) were similar and did not differ between regions. Most (>75%) pregnant fawn does carried only one fetus; most (>70%) yearling and adult does carried twins or had triplets. Fetal sex ratios differed from the expected 50:50 only for adult does from the farmland region (40% male fetuses). Does from Ohio's farmland region were consistently and significantly heavier, and yearling males had larger average antler beam diameter and more points than deer of the same sex and age from the hill country region. Body weights, antler characteristics, and reproductive rates for Ohio are typical of deer on a high nutritional plane, allowing white-tailed deer in both regions to approach full reproductive potential. A representative 100 does in the farmland and hill country regions could produce 147 and 140 fetuses, respectively. Because of regional age structure differences, a representative 100 deer of both sexes could produce 83 fetuses in both regions
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
A recently proposed computational scheme based on local increments has been
applied to the calculation of correlation contributions to the cohesive energy
of the CaO crystal. Using ab-initio quantum chemical methods for evaluating
individual increments, we obtain 80% of the difference between the experimental
and Hartree-Fock cohesive energies. Lattice constants corrected for correlation
effects deviate by less than 1% from experimental values, in the case of MgO
and CaO.Comment: LaTeX, 4 figure
Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
The combination of density functional theory with other approaches to the
many-electron problem through the separation of the electron-electron
interaction into a short-range and a long-range contribution is a promising
method, which is raising more and more interest in recent years. In this work
some properties of the corresponding correlation energy functionals are derived
by studying the electron-electron coalescence condition for a modified
(long-range-only) interaction. A general relation for the on-top (zero
electron-electron distance) pair density is derived, and its usefulness is
discussed with some examples. For the special case of the uniform electron gas,
a simple parameterization of the on-top pair density for a long-range only
interaction is presented and supported by calculations within the ``extended
Overhauser model''. The results of this work can be used to build
self-interaction corrected short-range correlation energy functionals.Comment: revised version, to appear in Phys. Rev.
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
A many-body expansion for mercury clusters of the form E = \sum_{i<j}\Delta
\epsilon_{ij} + \sum_{i<j<k}\Delta \epsilon_{ijk} + ... \quad, does not
converge smoothly with increasing cluster size towards the solid state. Even
for smaller cluster sizes (up to n=6), where van der Waals forces still
dominate, one observes bad convergence behaviour. For solid mercury the
convergence of the many-body expansion can dramatically be improved by an
incremental procedure within an embedded cluster approach. Here one adds the
coupled cluster many-body electron correlation contributions of the embedded
cluster to the bulk HF energy. In this way we obtain a cohesive energy (not
corrected for zero-point vibration) of 0.79 eV in perfect agreement with the
experimental value.Comment: 10 pages, 3 figures, accepted PR
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