274 research outputs found
Determining surface magnetization and local magnetic moments with atomic scale resolution
We propose a method to determine the direction of surface magnetization and
local magnetic moments on the atomic scale. The method comprises high
resolution scanning tunneling microscope experiments in conjunction with first
principles simulations of the tunneling current. The potential of the method is
demonstrated on a model system, antiferromagnetic Mn overlayers on W(110). We
expect that it will ultimately allow to study the detailed changes of magnetic
surface structures in the vicinity of dopants or impurities.Comment: Four pages (RevTeX) and five figures (EPS). For related papers see
http://cmmp.phys.ucl.ac.uk/~wah
Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory
Electronic structure calculations performed on very large supercells have
shown that the local charge excesses in metallic alloys are related through
simple linear relations to the local electrostatic field resulting from
distribution of charges in the whole crystal.
By including local external fields in the single site Coherent Potential
Approximation theory, we develop a novel theoretical scheme in which the local
charge excesses for random alloys can be obtained as the responses to local
external fields. Our model maintains all the computational advantages of a
single site theory but allows for full charge relaxation at the impurity sites.
Through applications to CuPd and CuZn alloys, we find that, as a general rule,
non linear charge rearrangements occur at the impurity site as a consequence of
the complex phenomena related with the electronic screening of the external
potential. This nothwithstanding, we observe that linear relations hold between
charge excesses and external potentials, in quantitative agreement with the
mentioned supercell calculations, and well beyond the limits of linearity for
any other site property.Comment: 11 pages, 1 table, 7 figure
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory
approachComment: 13 pages, 5 figure
Coarse Grained Density Functional Theories for Metallic Alloys: Generalized Coherent Potential Approximations and Charge Excess Functional Theory
The class of the Generalized Coherent Potential Approximations (GCPA) to the
Density Functional Theory (DFT) is introduced within the Multiple Scattering
Theory formalism for dealing with, ordered or disordered, metallic alloys. All
GCPA theories are based on a common ansatz for the kinetic part of the
Hohenberg-Kohn functional and each theory of the class is specified by an
external model concerning the potential reconstruction. The GCPA density
functional consists of marginally coupled local contributions, does not depend
on the details of the charge density and can be exactly rewritten as a function
of the appropriate charge multipole moments associated with each lattice site.
A general procedure based on the integration of the 'qV' laws is described that
allows for the explicit construction the same function. The coarse grained
nature of the GCPA density functional implies great computational advantages
and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is
shown that a convenient truncated series expansion of the GCPA functional leads
to the Charge Excess Functional (CEF) theory [E. Bruno, L. Zingales and Y.
Wang, Phys. Rev. Lett. {\bf 91}, 166401 (2003)] which here is offered in a
generalized version that includes multipolar interactions. CEF and the GCPA
numerical results are compared with status of art LAPW full-potential density
functional calculations for 62, bcc- and fcc-based, ordered CuZn alloys, in all
the range of concentrations. These extensive tests show that the discrepancies
between GCPA and CEF are always within the numerical accuracy of the
calculations, both for the site charges and the total energies. Furthermore,
GCPA and CEF very carefully reproduce the LAPW site charges and the total
energy trends.Comment: 19 pages, 11 figure
Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations:application to Pd and Cr95V5
We describe our theoretical formalism and computational scheme for making
ab-initio calculations of the dynamic paramagnetic spin susceptibilities of
metals and alloys at finite temperatures. Its basis is Time-Dependent Density
Functional Theory within an electronic multiple scattering, imaginary time
Green function formalism. Results receive a natural interpretation in terms of
overdamped oscillator systems making them suitable for incorporation into spin
fluctuation theories. For illustration we apply our method to the nearly
ferromagnetic metal Pd and the nearly antiferromagnetic chromium alloy Cr95V5.
We compare and contrast the spin dynamics of these two metals and in each case
identify those fluctuations with relaxation times much longer than typical
electronic `hopping times'Comment: 21 pages, 9 figures. To appear in Physical Review B (July 2000
Excitonic Effects on Optical Absorption Spectra of Doped Graphene
We have performed first-principles calculations to study optical absorption
spectra of doped graphene with many-electron effects included. Both self-energy
corrections and electron-hole interactions are reduced due to the enhanced
screening in doped graphene. However, self-energy corrections and excitonic
effects nearly cancel each other, making the prominent optical absorption peak
fixed around 4.5 eV under different doping conditions. On the other hand, an
unexpected increase of the optical absorbance is observed within the infrared
and visible-light frequency regime (1 ~ 3 eV). Our analysis shows that a
combining effect from the band filling and electron-hole interactions results
in such an enhanced excitonic effect on the optical absorption. These unique
variations of the optical absorption of doped graphene are of importance to
understand relevant experiments and design optoelectronic applications.Comment: 15 pages, 5 figures; Nano Lett., Article ASAP (2011
Timing Precision in Population Coding of Natural Scenes in the Early Visual System
The timing of spiking activity across neurons is a fundamental aspect of the neural population code. Individual neurons in the retina, thalamus, and cortex can have very precise and repeatable responses but exhibit degraded temporal precision in response to suboptimal stimuli. To investigate the functional implications for neural populations in natural conditions, we recorded in vivo the simultaneous responses, to movies of natural scenes, of multiple thalamic neurons likely converging to a common neuronal target in primary visual cortex. We show that the response of individual neurons is less precise at lower contrast, but that spike timing precision across neurons is relatively insensitive to global changes in visual contrast. Overall, spike timing precision within and across cells is on the order of 10 ms. Since closely timed spikes are more efficient in inducing a spike in downstream cortical neurons, and since fine temporal precision is necessary to represent the more slowly varying natural environment, we argue that preserving relative spike timing at a ∼10-ms resolution is a crucial property of the neural code entering cortex
Silicon and Germanium Nanostructures for Photovoltaic Applications: Ab-Initio Results
Actually, most of the electric energy is being produced by fossil fuels and great is the search for viable alternatives. The most appealing and promising technology is photovoltaics. It will become truly mainstream when its cost will be comparable to other energy sources. One way is to significantly enhance device efficiencies, for example by increasing the number of band gaps in multijunction solar cells or by favoring charge separation in the devices. This can be done by using cells based on nanostructured semiconductors. In this paper, we will present ab-initio results of the structural, electronic and optical properties of (1) silicon and germanium nanoparticles embedded in wide band gap materials and (2) mixed silicon-germanium nanowires. We show that theory can help in understanding the microscopic processes important for devices performances. In particular, we calculated for embedded Si and Ge nanoparticles the dependence of the absorption threshold on size and oxidation, the role of crystallinity and, in some cases, the recombination rates, and we demonstrated that in the case of mixed nanowires, those with a clear interface between Si and Ge show not only a reduced quantum confinement effect but display also a natural geometrical separation between electron and hole
Heat shock factor-1 modulates p53 activity in the transcriptional response to DNA damage
Here we define an important role for heat shock factor 1 (HSF1) in the cellular response to genotoxic agents. We demonstrate for the first time that HSF1 can complex with nuclear p53 and that both proteins are co-operatively recruited to p53-responsive genes such as p21. Analysis of natural and synthetic cis elements demonstrates that HSF1 can enhance p53-mediated transcription, whilst depletion of HSF1 reduces the expression of p53-responsive transcripts. We find that HSF1 is required for optimal p21 expression and p53-mediated cell-cycle arrest in response to genotoxins while loss of HSF1 attenuates apoptosis in response to these agents. To explain these novel properties of HSF1 we show that HSF1 can complex with DNA damage kinases ATR and Chk1 to effect p53 phosphorylation in response to DNA damage. Our data reveal HSF1 as a key transcriptional regulator in response to genotoxic compounds widely used in the clinical setting, and suggest that HSF1 will contribute to the efficacy of these agents
Serodiagnosis of Echinococcus spp. Infection: Explorative Selection of Diagnostic Antigens by Peptide Microarray
Crude or purified, somatic or metabolic extracts of native antigens are routinely used for the serodiagnosis of human helminthic infections. These antigens are often cross-reactive, i.e., recognized by sera from patients infected with heterologous helminth species. To overcome limitations in antigen production, test sensitivity and specificity, chemically synthesized peptides offer a pure and standardized alternative, provided they yield acceptable operative characteristics. Ongoing genome and proteome work create new resources for the identification of antigens. Making use of the growing amount of genomic and proteomic data available in public databases, we tested a bioinformatic procedure for the selection of potentially antigenic peptides from a collection of protein sequences including conceptually translated nucleotide sequence data of Echinococcus multilocularis and E. granulosus (Plathyhelminthes, Cestoda). The in silico selection was combined with high-throughput screening of peptides on microarray and systematic validation of reactive candidates in enzyme-linked immunosorbent assay. Our study proved the applicability of this approach for selection of peptide antigens with good diagnostic characteristics. Our results suggested the pooling of several peptides to reach a high level of sensitivity required for reliable immunodiagnosis
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