981 research outputs found
Magnetic properties of Gd_xY_{1-x}Fe_2Zn_{20}: dilute, large, moments in a nearly ferromagnetic Fermi liquid
Single crystals of the dilute, rare earth bearing, pseudo-ternary series,
Gd_xY_{1-x}Fe_2Zn_{20} were grown out of Zn-rich solution. Measurements of
magnetization, resistivity and heat capacity on Gd_xY_{1-x}Fe_2Zn_{20} samples
reveal ferromagnetic order of Gd^{3+} local moments across virtually the whole
series (). The magnetic properties of this series, including the
ferromagnetic ordering, the reduced saturated moments at base temperature, the
deviation of the susceptibilities from Curie-Weiss law and the anomalies in the
resistivity, are understood within the frame work of dilute,
moments (Gd^{3+}) embedded in a nearly ferromagnetic Fermi liquid
(YFe_2Zn_{20}). The s-d model is employed to further explain the variation of
with x as well as the temperature dependences of of the
susceptibilities
Large Scale Electronic Structure Calculations with Multigrid Acceleration
We have developed a set of techniques for performing large scale ab initio
calculations using multigrid accelerations and a real-space grid as a basis.
The multigrid methods permit efficient calculations on ill-conditioned systems
with long length scales or high energy cutoffs. The technique has been applied
to systems containing up to 100 atoms, including a highly elongated diamond
cell, an isolated C molecule, and a 32-atom cell of GaN with the Ga
d-states in valence. The method is well suited for implementation on both
vector and massively parallel architectures.Comment: 4 pages, 1 postscript figur
Within-season changes in habitat use of forest-dwelling boreal bats
Bats utilize forests as roosting sites and feeding areas. However, it has not been documented how bats utilize these habitats in the boreal zone with methods afforded by recent technological advances. Forest structure and management practices can create a variety of three-dimensional habitats for organisms capable of flight, such as bats. Here, we study the presence of boreal bats in a forest forming a mosaic of different age classes, dominant tree species, canopy cover, soil fertility, and other environmental variables, throughout their active season in the summer using passive ultrasound detectors. Our results indicate a preference for mature forest by Eptesicus nilssonii and a pooled set of Myotis bats. Both groups of bats also showed temporal changes in their habitat use regarding forest age. In June and July, both groups occurred more often in mature than young forests, but from August onwards, the difference in occurrence became less evident in Myotis and disappeared completely in E. nilssonii. In addition, E. nilssonii was more often present in forests with low canopy cover, and its occurrence shifted from coniferous forests to deciduous forests during the season. The results reflect the within-season dynamics of bat communities and their ability to utilize different types of forest as environmental conditions change. Yet, the results most importantly emphasize the importance of mature forests to bat diversity and the need to conserve such environments in the boreal zone.Peer reviewe
Supercell technique for total-energy calculations of finite charged and polar systems
We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction
Local Isoelectronic Reactivity of Solid Surfaces
The quantity w^N(r) = ( 1/ k^2 T_el)[partial n(r, T_el) / partial
T_el]_(v(r),N) is introduced as a convenient measure of the local isoelectronic
reactivity of surfaces. It characterizes the local polarizability of the
surface and it can be calculated easily. The quantity w^N(r) supplements the
charge transfer reactivity measured e.g. by the local softness to which it is
closely related. We demonstrate the applicability and virtues of the function
w^N(r) for the example of hydrogen dissociation and adsorption on Pd(100).Comment: RevTeX, 13 pages, 3 figures, to appear in Phys. Rev. Let
First-Principles Studies of Hydrogenated Si(111)--77
The relaxed geometries and electronic properties of the hydrogenated phases
of the Si(111)-77 surface are studied using first-principles molecular
dynamics. A monohydride phase, with one H per dangling bond adsorbed on the
bare surface is found to be energetically favorable. Another phase where 43
hydrogens saturate the dangling bonds created by the removal of the adatoms
from the clean surface is found to be nearly equivalent energetically.
Experimental STM and differential reflectance characteristics of the
hydrogenated surfaces agree well with the calculated features.Comment: REVTEX manuscript with 3 postscript figures, all included in uu file.
Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.htm
Climate change drives microevolution in a wild bird
To ensure long-term persistence, organisms must adapt to climate change, but an evolutionary response to a quantified selection pressure driven by climate change has not been empirically demonstrated in a wild population. Here, we show that pheomelanin-based plumage colouration in tawny owls is a highly heritable trait, consistent with a simple Mendelian pattern of brown (dark) dominance over grey (pale). We show that strong viability selection against the brown morph occurs, but only under snow-rich winters. As winter conditions became milder in the last decades, selection against the brown morph diminished. Concurrent with this reduced selection, the frequency of brown morphs increased rapidly in our study population during the last 28 years and nationwide during the last 48 years. Hence, we show the first evidence that recent climate change alters natural selection in a wild population leading to a microevolutionary response, which demonstrates the ability of wild populations to evolve in response to climate change
An Effective-Medium Tight-Binding Model for Silicon
A new method for calculating the total energy of Si systems is presented. The
method is based on the effective-medium theory concept of a reference system.
Instead of calculating the energy of an atom in the system of interest a
reference system is introduced where the local surroundings are similar. The
energy of the reference system can be calculated selfconsistently once and for
all while the energy difference to the reference system can be obtained
approximately. We propose to calculate it using the tight-binding LMTO scheme
with the Atomic-Sphere Approximation(ASA) for the potential, and by using the
ASA with charge-conserving spheres we are able to treat open system without
introducing empty spheres. All steps in the calculational method is {\em ab
initio} in the sense that all quantities entering are calculated from first
principles without any fitting to experiment. A complete and detailed
description of the method is given together with test calculations of the
energies of phonons, elastic constants, different structures, surfaces and
surface reconstructions. We compare the results to calculations using an
empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX,
CAMP-090594-
Within-season changes in habitat use of forest-dwelling boreal bats
Bats utilize forests as roosting sites and feeding areas. However, it has not been documented how bats utilize these habitats in the boreal zone with methods afforded by recent technological advances. Forest structure and management practices can create a variety of three-dimensional habitats for organisms capable of flight, such as bats. Here, we study the presence of boreal bats in a forest forming a mosaic of different age classes, dominant tree species, canopy cover, soil fertility, and other environmental variables, throughout their active season in the summer using passive ultrasound detectors. Our results indicate a preference for mature forest by Eptesicus nilssonii and a pooled set of Myotis bats. Both groups of bats also showed temporal changes in their habitat use regarding forest age. In June and July, both groups occurred more often in mature than young forests, but from August onwards, the difference in occurrence became less evident in Myotis and disappeared completely in E. nilssonii. In addition, E. nilssonii was more often present in forests with low canopy cover, and its occurrence shifted from coniferous forests to deciduous forests during the season. The results reflect the within-season dynamics of bat communities and their ability to utilize different types of forest as environmental conditions change. Yet, the results most importantly emphasize the importance of mature forests to bat diversity and the need to conserve such environments in the boreal zone
Variation of the magnetic ordering in GdTZn (T= Fe, Ru, Os, Co, Rh and Ir) and its correlation with the electronic structure of isostructural YTZn
Magnetization, resistivity and specific heat measurements were performed on
the solution-grown, single crystals of six GdTZn (T = Fe, Ru, Os,
Co, Rh and Ir) compounds, as well as their Y analogues. For the Gd compounds,
the Fe column members manifest a ferromagnetic (FM) ground state (with an
enhanced Curie temperature, , for T = Fe and Ru), whereas the
Co column members manifest an antiferromagnetic (AFM) ground state.
Thermodynamic measurements on the YTZn revealed that the enhanced
for GdFeZn and GdRuZn can be understood
within the framework of Heisenberg moments embedded in a nearly ferromagnetic
Fermi liquid. Furthermore, electronic structure calculations indicate that this
significant enhancement is due to large, close to the Stoner FM criterion,
transition metal partial density of states at Fermi level, whereas the change
of FM to AFM ordering is associated with filling of electronic states with two
additional electrons per formula unit. The degree of this sensitivity is
addressed by the studies of the pseudo-ternary compounds
Gd(FeCo)Zn and Y(FeCo)Zn which
clearly reveal the effect of 3d band filling on their magnetic properties.Comment: 32 pages, 28 figure
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