116 research outputs found
Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients
In RIn3 and RSn3 the rare earth (R) is trivalent, except for Eu and Yb, which
are divalent. This was experimentally determined in 1977 by perturbed angular
correlation measurements of the electric-field gradient on a 111Cd impurity. At
that time, the data were interpreted using a point charge model, which is now
known to be unphysical and unreliable. This makes the valency determination
potentially questionable. We revisit these data, and analyze them using ab
initio calculations of the electric-field gradient. From these calculations,
the physical mechanism that is responsible for the influence of the valency on
the electric-field gradient is derived. A generally applicable scheme to
interpret electric-field gradients is used, which in a transparent way
correlates the size of the field gradient with chemical properties of the
system.Comment: 10 page
First-principles study of orthorhombic CdTiO3 perovskite
In this work we perform an ab-initio study of CdTiO3 perovskite in its
orthorhombic phase using FLAPW method. Our calculations help to decide between
the different cristallographic structures proposed for this perovskite from
X-Ray measurements. We compute the electric field gradient tensor (EFG) at Cd
site and obtain excellent agreement with available experimental information
from a perturbed angular correlation (PAC) experiment. We study EFG under an
isotropic change of volume and show that in this case the widely used "point
charge model approximation" to determine EFG works quite well.Comment: 4 pages, 1 figure. Accepted in Physical Review
The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2
In this work we undertake the problem of a transition metal impurity in an
oxide. We present an ab-initio study of the relaxations introduced in TiO2 when
a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential
Linearized-Augmented-Plane-Wave method we obtain relaxed structures for
different charge states of the impurity and computed the electric-field
gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are
dependent on the charge state of the impurity. This dependence is very
remarkable in the case of the EFG and is explained analyzing the electronic
structure of the studied system. We predict fairly anisotropic relaxations for
the nearest oxygen neighbors of the Cd impurity. The experimental confirmation
of this prediction and a brief report of these calculations have recently been
presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are
in clear contradiction with previous studies of this system that assumed
isotropic relaxations and point out that no simple model is viable to describe
relaxations and the EFG at Cd in TiO2 even approximately.Comment: 11 pages, 8 figures, Revtex 4, published in Physical Review
Spatial Dynamics Of Vertical And Horizontal Intergovernmental Collaboration
Although researchers have made progress in understanding motivations behind local government collaboration, there is little research that explores the spatial dynamics of such interactions. Does the idea of collaboration travel horizontally, passed from neighbor to neighbor, or is vertical leadership from state, county, or regional actors more important in influencing local governments’ decisions to share resources and functions? What factors influence local governments’ choices to collaborate with their neighbors versus a regional entity, county, or state government? In this article, we investigate the importance of vertical and horizontal influences when local governments decide to collaborate around land use planning. Using data from a survey of Michigan local government officials, we take a spatial statistical approach to answering this question. We find widespread evidence of collaboration at multiple scales, and observe patterns of both horizontal and vertical influence. We also find that contextual factors help to explain these patterns of collaboration.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/112248/1/juaf12139.pd
Municipal Waste Selection and Disposal: Evidences from Lombardy
This article exploit a data base of 1.522 observations related to Lombardy’s municipalities to run a cross sectional estimation of the drivers of MW selection. We find no evidence of a significant correlation between the percentage of selected MW selection and market variables such as the unit charge for waste management, a result probably affected by the high degree of integration existing in Lombardy among collectors and disposal operators. On the contrary, we discover robust and significant correlation with a set of geographical, socio-economic, and political variables. Among the latter ones, we have a confirmations on the influence of party competition on the percentage of household recycling, with the left wing ruling parties more addressed to it than the rivals, and on the high correlation existing between MW selection and the implementation of a unit pricing scheme. Other positive correlations with the independent variable are shown by per-capita income, while quite surprisingly the education level of citizens seems to play no role
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