499 research outputs found
Electronic structure and electric-field gradients analysis in
Electric field gradients (EFG's) were calculated for the compound at
both and sites. The calculations were performed within
the density functional theory (DFT) using the augmented plane waves plus local
orbital (APW+lo) method employing the so-called LDA+U scheme. The
compound were treated as nonmagnetic, ferromagnetic, and antiferromagnetic
cases. Our result shows that the calculated EFG's are dominated at the
site by the Ce-4f states. An approximately linear relation is
intuited between the main component of the EFG's and total density of states
(DOS) at Fermi level. The EFG's from our LDA+U calculations are in better
agreement with experiment than previous EFG results, where appropriate
correlations had not been taken into account among 4f-electrons. Our result
indicates that correlations among 4f-electrons play an important role in this
compound and must be taken into account
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Role of itinerant 5f states on the Fermi surface of Th and possible impurity local moment formation
The 5f localization/delocalization in square and hexagonal americium monolayers: A FP-LAPW electronic structure study
The electronic and geometrical properties of bulk americium and square and
hexagonal americium monolayers have been studied with the full-potential
linearized augmented plane wave (FP-LAPW) method. The effects of several common
approximations are examined: (1) non-spin polarization (NSP) vs. spin
polarization (SP); (2) scalar-relativity (no spin-orbit coupling (NSO)) vs.
full-relativity (i.e., with spin-orbit (SO) coupling included); (3)
local-density approximation (LDA) vs. generalized-gradient approximation (GGA).
Our results indicate that both spin polarization and spin orbit coupling play
important roles in determining the geometrical and electronic properties of
americium bulk and monolayers. A compression of both americium square and
hexagonal monolayers compared to the americium bulk is also observed. In
general, the LDA is found to underestimate the equilibrium lattice constant and
give a larger total energy compared to the GGA calculations. While spin orbit
coupling shows a similar effect on both square and hexagonal monolayer
calculations regardless of the model, GGA versus LDA, an unusual spin
polarization effect on both square and hexagonal monolayers is found in the LDA
results as compared with the GGA results. The 5f delocalization transition of
americium is employed to explain our observed unusual spin polarization effect.
In addition, our results at the LDA level of theory indicate a possible 5f
delocalization could happen in the americium surface within the same Am II (fcc
crystal structure) phase, unlike the usually reported americium 5f
delocalization which is associated with crystal structure change. The
similarities and dissimilarities between the properties of an Am monolayer and
a Pu monolayer are discussed in detail.Comment: 22 pages, 8 figure
Density-functional theory of polar insulators
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field is forbidden, and the polarization deduced from Kohn-Sham wavefunctions is incorrect even if the exact functional is used
Rhizon Sampling of Pore Waters on Scientific Drilling Expeditions: An Example from the IODP Expedition 302, Arctic Coring Expedition (ACEX)
No abstract available.
doi:10.2204/iodp.sd.4.08.2007</a
Improving Heart Failure Self-Management Support by Actively Engaging Out-of-Home Caregivers: Results of a Feasibility Study
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/72336/1/j.1751-7133.2008.07474.x.pd
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