533 research outputs found
Zero-temperature generalized phase diagram of the 4d transition metals under pressure
We use an accurate implementation of density functional theory (DFT) to
calculate the zero-temperature generalized phase diagram of the 4 series of
transition metals from Y to Pd as a function of pressure and atomic number
. The implementation used is full-potential linearized augmented plane waves
(FP-LAPW), and we employ the exchange-correlation functional recently developed
by Wu and Cohen. For each element, we obtain the ground-state energy for
several crystal structures over a range of volumes, the energy being converged
with respect to all technical parameters to within meV/atom. The
calculated transition pressures for all the elements and all transitions we
have found are compared with experiment wherever possible, and we discuss the
origin of the significant discrepancies. Agreement with experiment for the
zero-temperature equation of state is generally excellent. The generalized
phase diagram of the 4 series shows that the major boundaries slope towards
lower with increasing for the early elements, as expected from the
pressure induced transfer of electrons from states to states, but are
almost independent of for the later elements. Our results for Mo indicate a
transition from bcc to fcc, rather than the bcc-hcp transition expected from
- transfer.Comment: 28 pages and 10 figures. Submitted to Phys. Rev.
Magnetic tight-binding and the iron-chromium enthalpy anomaly
We describe a self consistent magnetic tight-binding theory based in an
expansion of the Hohenberg-Kohn density functional to second order, about a non
spin polarised reference density. We show how a first order expansion about a
density having a trial input magnetic moment leads to the Stoner--Slater rigid
band model. We employ a simple set of tight-binding parameters that accurately
describes electronic structure and energetics, and show these to be
transferable between first row transition metals and their alloys. We make a
number of calculations of the electronic structure of dilute Cr impurities in
Fe which we compare with results using the local spin density approximation.
The rigid band model provides a powerful means for interpreting complex
magnetic configurations in alloys; using this approach we are able to advance a
simple and readily understood explanation for the observed anomaly in the
enthalpy of mixing.Comment: Submitted to Phys Rev
Block bond-order potential as a convergent moments-based method
The theory of a novel bond-order potential, which is based on the block
Lanczos algorithm, is presented within an orthogonal tight-binding
representation. The block scheme handles automatically the very different
character of sigma and pi bonds by introducing block elements, which produces
rapid convergence of the energies and forces within insulators, semiconductors,
metals, and molecules. The method gives the first convergent results for
vacancies in semiconductors using a moments-based method with a low number of
moments. Our use of the Lanczos basis simplifies the calculations of the band
energy and forces, which allows the application of the method to the molecular
dynamics simulations of large systems. As an illustration of this convergent
O(N) method we apply the block bond-order potential to the large scale
simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.
Prevalence of rickets-like bone deformities in rural Gambian children.
The aim of this study was to estimate the burden of childhood rickets-like bone deformity in a rural region of West Africa where rickets has been reported in association with a low calcium intake. A population-based survey of children aged 0.5-17.9 years living in the province of West Kiang, The Gambia was conducted in 2007. 6221 children, 92% of those recorded in a recent census, were screened for physical signs of rickets by a trained survey team with clinical referral of suspected cases. Several objective measures were tested as potential screening tools. The prevalence of bone deformity in children <18.0 years was 3.3%. The prevalence was greater in males (M = 4.3%, F = 2.3%, p < 0.001) and in children <5.0 years (5.7%, M = 8.3%, F = 2.9%). Knock-knee was more common (58%) than bow-leg (31%) or windswept deformity (9%). Of the 196 examined clinically, 36 were confirmed to have a deformity outside normal variation (47% knock-knee, 53% bow-leg), resulting in more conservative prevalence estimates of bone deformity: 0.6% for children <18.0 years (M = 0.9%, F = 0.2%), 1.5% for children < 5.0 years (M = 2.3%, F = 0.6%). Three of these children (9% of those with clinically-confirmed deformity, 0.05% of those screened) had active rickets on X-ray at the time of medical examination. This emphasises the difficulties in comparing prevalence estimates of rickets-like bone deformities from population surveys and clinic-based studies. Interpopliteal distance showed promise as an objective screening measure for bow-leg deformity. In conclusion, this population survey in a rural region of West Africa with a low calcium diet has demonstrated a significant burden of rickets-like bone deformity, whether based on physical signs under survey conditions or after clinical examination, especially in boys < 5.0 years
Pressure formulas for liquid metals and plasmas based on the density-functional theory
At first, pressure formulas for the electrons under the external potential
produced by fixed nuclei are derived both in the surface integral and volume
integral forms concerning an arbitrary volume chosen in the system; the surface
integral form is described by a pressure tensor consisting of a sum of the
kinetic and exchange-correlation parts in the density-functional theory, and
the volume integral form represents the virial theorem with subtraction of the
nuclear virial. Secondly on the basis of these formulas, the thermodynamical
pressure of liquid metals and plasmas is represented in the forms of the
surface integral and the volume integral including the nuclear contribution.
From these results, we obtain a virial pressure formula for liquid metals,
which is more accurate and simpler than the standard representation. From the
view point of our formulation, some comments are made on pressure formulas
derived previously and on a definition of pressure widely used.Comment: 18 pages, no figur
Entanglement between static and flying qubits in a semiconducting carbon nanotube
Entanglement can be generated by two electrons in a spin-zero state on a
semiconducting single-walled carbon nanotube. The two electrons, one weakly
bound in a shallow well in the conduction band, and the other injected into the
conduction band, are coupled by the Coulomb interaction. Both transmission and
entanglement are dependent on the well characteristics, which can be controlled
by a local gate, and on the kinetic energy of the injected electron. Regimes
with different degrees of electron correlation exhibit full or partial
entanglement. In the latter case, the maximum entanglement can be estimated as
a function of width and separation of a pair of singlet-triplet resonances.Comment: 17 pages and 12 figures, accepted to J. Phys. Cond. Ma
Adapted continuous unitary transformation to treat systems with quasiparticles of finite lifetime
An improved generator for continuous unitary transformations is introduced to
describe systems with unstable quasiparticles. Its general properties are
derived and discussed. To illustrate this approach we investigate the
asymmetric antiferromagnetic spin-1/2 Heisenberg ladder which allows for
spontaneous triplon decay. We present results for the low energy spectrum and
the momentum resolved spectral density of this system. In particular, we show
the resonance behavior of the decaying triplon explicitly.Comment: 40 pages, 12 figure
A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
We present a tight-binding potential for transition metals, carbon, and
transition metal carbides, which has been optimized through a systematic
fitting procedure. A minimal basis, including the s, p electrons of carbon and
the d electrons of the transition metal, is used to obtain a transferable
tight-binding model of the carbon-carbon, metal-metal and metal-carbon
interactions applicable to binary systems. The Ni-C system is more specifically
discussed. The successful validation of the potential for different atomic
configurations indicates a good transferability of the model and makes it a
good choice for atomistic simulations sampling a large configuration space.
This approach appears to be very efficient to describe interactions in systems
containing carbon and transition metal elements
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