5,091 research outputs found
Fermi-surface calculation of the anomalous Hall conductivity
While the intrinsic anomalous Hall conductivity is normally written in terms
of an integral of the electronic Berry curvature over the occupied portions of
the Brillouin zone, Haldane has recently pointed out that this quantity (or
more precisely, its ``non-quantized part'') may alternatively be expressed as a
Fermi-surface property. Here we present an {\it ab-initio} approach for
computing the anomalous Hall conductivity that takes advantage of this
observation by converting the integral over the Fermi sea into a more efficient
integral on the Fermi surface only. First, a conventional electronic-structure
calculation is performed with spin-orbit interaction included.
Maximally-localized Wannier functions are then constructed by a post-processing
step in order to convert the {\it ab-initio} electronic structure around the
Fermi level into a tight-binding-like form. Working in the Wannier
representation, the Brillouin zone is sampled on a large number of equally
spaced parallel slices oriented normal to the total magnetization. On each
slice, we find the intersections of the Fermi-surface sheets with the slice by
standard contour methods, organize these into a set of closed loops, and
compute the Berry phases of the Bloch states as they are transported around
these loops. The anomalous Hall conductivity is proportional to the sum of the
Berry phases of all the loops on all the slices. Illustrative calculations are
performed for Fe, Co and Ni.Comment: 12 pages, 9 figure
Sequential primed kinases create a damage-responsive phosphodegron on Eco1.
Sister-chromatid cohesion is established during S phase when Eco1 acetylates cohesin. In budding yeast, Eco1 activity falls after S phase due to Cdk1-dependent phosphorylation, which triggers ubiquitination by SCF(Cdc4). We show here that Eco1 degradation requires the sequential actions of Cdk1 and two additional kinases, Cdc7-Dbf4 and the GSK-3 homolog Mck1. These kinases recognize motifs primed by previous phosphorylation, resulting in an ordered sequence of three phosphorylation events on Eco1. Only the latter two phosphorylation sites are spaced correctly to bind Cdc4, resulting in strict discrimination between phosphates added by Cdk1 and by Cdc7. Inhibition of Cdc7 by the DNA damage response prevents Eco1 destruction, allowing establishment of cohesion after S phase. This elaborate regulatory system, involving three independent kinases and stringent substrate selection by a ubiquitin ligase, enables robust control of cohesion establishment during normal growth and after stress
Discovering conversational topics and emotions associated with Demonetization tweets in India
Social media platforms contain great wealth of information which provides us
opportunities explore hidden patterns or unknown correlations, and understand
people's satisfaction with what they are discussing. As one showcase, in this
paper, we summarize the data set of Twitter messages related to recent
demonetization of all Rs. 500 and Rs. 1000 notes in India and explore insights
from Twitter's data. Our proposed system automatically extracts the popular
latent topics in conversations regarding demonetization discussed in Twitter
via the Latent Dirichlet Allocation (LDA) based topic model and also identifies
the correlated topics across different categories. Additionally, it also
discovers people's opinions expressed through their tweets related to the event
under consideration via the emotion analyzer. The system also employs an
intuitive and informative visualization to show the uncovered insight.
Furthermore, we use an evaluation measure, Normalized Mutual Information (NMI),
to select the best LDA models. The obtained LDA results show that the tool can
be effectively used to extract discussion topics and summarize them for further
manual analysis.Comment: 6 pages, 11 figures. arXiv admin note: substantial text overlap with
arXiv:1608.02519 by other authors; text overlap with arXiv:1705.08094 by
other author
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
The intrinsic anomalous Hall effect in ferromagnets depends on subtle
spin-orbit-induced effects in the electronic structure, and recent ab-initio
studies found that it was necessary to sample the Brillouin zone at millions of
k-points to converge the calculation. We present an efficient first-principles
approach for computing the anomalous Hall conductivity. We start out by
performing a conventional electronic-structure calculation including spin-orbit
coupling on a uniform and relatively coarse k-point mesh. From the resulting
Bloch states, maximally-localized Wannier functions are constructed which
reproduce the ab-initio states up to the Fermi level. The Hamiltonian and
position-operator matrix elements, needed to represent the energy bands and
Berry curvatures, are then set up between the Wannier orbitals. This completes
the first stage of the calculation, whereby the low-energy ab-initio problem is
transformed into an effective tight-binding form. The second stage only
involves Fourier transforms and unitary transformations of the small matrices
set up in the first stage. With these inexpensive operations, the quantities of
interest are interpolated onto a dense k-point mesh and used to evaluate the
anomalous Hall conductivity as a Brillouin zone integral. The present scheme,
which also avoids the cumbersome summation over all unoccupied states in the
Kubo formula, is applied to bcc Fe, giving excellent agreement with
conventional, less efficient first-principles calculations. Remarkably, we find
that more than 99% of the effect can be recovered by keeping a set of terms
depending only on the Hamiltonian matrix elements, not on matrix elements of
the position operator.Comment: 16 pages, 7 figure
Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study
We compute from first principles the infrared dispersion of the nonlinear
susceptibility in zincblende semiconductors. At terahertz
frequencies the nonlinear susceptibility depends not only on the purely
electronic response , but also on three other parameters
, and describing the contributions from ionic motion. They
relate to the TO Raman polarizability, the second-order displacement-induced
dielectric polarization, and the third-order lattice potential. Contrary to
previous theory, we find that mechanical anharmonicity () dominates over
electrical anharmonicity (), which is consistent with recent experiments
on GaAs. We predict that the sharp minimum in the intensity of second-harmonic
generation recently observed for GaAs between and
does not occur for several other III-V compounds.Comment: 9 pages, 3 figures; updated bibliograph
Spin polarized transport current in n-type co-doped ZnO thin films measured by Andreev spectroscopy
We use point contact Andreev reflection measurements to determine the spin
polarization of the transport current in pulse laser deposited thin films of
ZnO with 1% Al and with and without 2%Mn. Only films with Mn are ferromagnetic
and show spin polarization of the transport current of up to 55 0.5% at
4.2 K, in sharp contrast to measurements of the nonmagnetic films without Mn
where the polarization is consistent with zero. Our results imply strongly that
ferromagnetism in these Al doped ZnO films requires the presence of Mn.Comment: Published versio
The potential for circular dichroism as an additional facile and sensitive method of monitoring low-molecular-weight heparins and heparinoids
The ultraviolet circular dichroism (CD) spectra of commercial low-molecular-weight heparins, heparinoids and other anticoagulant preparations have been recorded between 180 and 260 nm. Principal component analysis of the spectra allowed their differentiation into a number of groups related to the means of their production reflecting the structural changes introduced by each process. The findings suggest that CD provides a complementary technique for the rapid analysis of heparin preparations
Spectral and Fermi surface properties from Wannier interpolation
We present an efficient first-principles approach for calculating Fermi
surface averages and spectral properties of solids, and use it to compute the
low-field Hall coefficient of several cubic metals and the magnetic circular
dichroism of iron. The first step is to perform a conventional first-principles
calculation and store the low-lying Bloch functions evaluated on a uniform grid
of k-points in the Brillouin zone. We then map those states onto a set of
maximally-localized Wannier functions, and evaluate the matrix elements of the
Hamiltonian and the other needed operators between the Wannier orbitals, thus
setting up an ``exact tight-binding model.'' In this compact representation the
k-space quantities are evaluated inexpensively using a generalized
Slater-Koster interpolation. Because of the strong localization of the Wannier
orbitals in real space, the smoothness and accuracy of the k-space
interpolation increases rapidly with the number of grid points originally used
to construct the Wannier functions. This allows k-space integrals to be
performed with ab-initio accuracy at low cost. In the Wannier representation,
band gradients, effective masses, and other k-derivatives needed for transport
and optical coefficients can be evaluated analytically, producing numerically
stable results even at band crossings and near weak avoided crossings.Comment: 12 pages, 7 figure
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