115 research outputs found
Second harmonic generation and birefringence of some ternary pnictide semiconductors
A first-principles study of the birefringence and the frequency dependent
second harmonic generation (SHG) coefficients of the ternary pnictide
semiconductors with formula ABC (A = Zn, Cd; B = Si, Ge; C = As, P) with
the chalcopyrite structures was carried out. We show that a simple empirical
observation that a smaller value of the gap is correlated with larger value of
SHG is qualitatively true. However, simple inverse power scaling laws between
gaps and SHG were not found. Instead, the real value of the nonlinear response
is a result of a very delicate balance between different intraband and
interband terms.Comment: 13 pages, 12 figure
Direct Minimization Generating Electronic States with Proper Occupation Numbers
We carry out the direct minimization of the energy functional proposed by
Mauri, Galli and Car to derive the correct self-consistent ground state with
fractional occupation numbers for a system degenerating at the Fermi level. As
a consequence, this approach enables us to determine the electronic structure
of metallic systems to a high degree of accuracy without the aid of level
broadening of the Fermi-distribution function. The efficiency of the method is
illustrated by calculating the ground-state energy of C and Si
molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure
Ab initio optical properties of Si(100)
We compute the linear optical properties of different reconstructions of the
clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving
pseudopotentials. The equilibrium atomic geometries of the surfaces, determined
from self-consistent total energy calculations within the Car-Parrinello
scheme, strongly influence Reflectance Anisotropy Spectra (RAS), showing
differences between the p(2x2) and c(4x2)reconstructions. The Differential
Reflectivity spectrum for the c(4x2) reconstruction shows a positive peak at
energies < 1 eV, in agreement with experimental results.Comment: fig. 2 correcte
Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
This manuscript explores the apparent discrepancy between experimental data
and theoretical calculations of the lattice resistance of bcc tantalum. We
present the first results for the temperature dependence of the Peierls stress
in this system and the first ab initio calculation of the zero-temperature
Peierls stress to employ periodic boundary conditions, which are those best
suited to the study of metallic systems at the electron-structure level. Our ab
initio value for the Peierls stress is over five times larger than current
extrapolations of experimental lattice resistance to zero-temperature. Although
we do find that the common techniques for such extrapolation indeed tend to
underestimate the zero-temperature limit, the amount of the underestimation
which we observe is only 10-20%, leaving open the possibility that mechanisms
other than the simple Peierls stress are important in controlling the process
of low temperature slip.Comment: 12 pages and 9 figure
Bonding, Moment Formation, and Magnetic Interactions in Ca14MnBi11 and Ba14MnBi11
The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by
Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number
(104) of atoms in the primitive cell has precluded any previous full electronic
structure study. Using an efficient, local orbital based method within the
local spin density approximation to study the electronic structure, we find a
gap between a bonding valence band complex and an antibonding conduction band
continuum. The bonding bands lack one electron per formula unit of being
filled, making them low carrier density p-type metals. The hole resides in the
MnBi4 tetrahedral unit and partially compensates the high spin d^5 Mn moment,
leaving a net spin near 4 \mu_B that is consistent with experiment. These
manganites are composed of two disjoint but interpenetrating `jungle gym'
networks of spin 4/2 MnBi4^{9-} units with ferromagnetic interactions within
the same network, and weaker couplings between the networks whose sign and
magnitude is sensitive to materials parameters. Ca14MnBi11 is calculated to be
ferromagnetic as observed, while for Ba14MnBi11 (which is antiferromagnetic)
the ferro- and antiferromagnetic states are calculated to be essentially
degenerate. The band structure of the ferromagnetic states is very close to
half metallic.Comment: 17 pages, containing 10 postscript figures and 5 tables. Two
additional figures (Fig.8 and 11 of the paper) are provided in JPG format in
separate files. Submitted to Phys. Rev. B on September 20th 200
The elephant in the room: critical management studies conferences as a site of body pedagogics
This article explores conferences as an inter-corporeal space wherein body pedagogics are enacted, enabling the acquisition of techniques, skills and dispositions that allow newcomers to demonstrate their proficiency as members of a culture. The bodies of conference participants constitute the surface onto which culture is inscribed, these normalizing practices enabling academic power relations to be constructed and identities internalized. An autoethnographic analysis of critical management studies (CMS) conferences forms the basis for identification of the bodily dispositions of control and endurance which characterize the proficient CMS academic. The article considers the potential silencing effects associated with these practices that generate a between-men culture that excludes difference and reinforces patriarchal values. It concludes by reviewing the implications of body pedagogics for understanding how other organizational cultures are constructed
First-principles study of the effect of charge on the stability of a diamond nanocluster surface
Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results, our calculations suggest that negative charging could promote the nucleation and further growth of low-pressure diamond.open8
Publisher Correction: Variations in Dysbindin-1 are associated with cognitive response to antipsychotic drug treatment.
In the original version of this Article, references in the Methods section incorrectly referred to references in the Supplementary References section. The relevant references (now numbered 20, 27, 42, 47, 69-80) have been removed from the Supplementary References section of the Supplementary Information file and added to the References section of the main manuscript, in both the PDF and HTML versions of the Article
Integrative functional genomic analysis of human brain development and neuropsychiatric risks
To broaden our understanding of human neurodevelopment, we profiled transcriptomic and epigenomic landscapes across brain regions and/or cell types for the entire span of prenatal and postnatal development. Integrative analysis revealed temporal, regional, sex, and cell type-specific dynamics.We observed a global transcriptomic cup-shaped pattern, characterized by a late fetal transition associated with sharply decreased regional differences and changes in cellular composition and maturation, followed by a reversal in childhood-adolescence, and accompanied by epigenomic reorganizations. Analysis of gene coexpression modules revealed relationships with epigenomic regulation and neurodevelopmental processes. Genes with genetic associations to brain-based traits and neuropsychiatric disorders (including MEF2C, SATB2, SOX5, TCF4, and TSHZ3) converged in a small number of modules and distinct cell types, revealing insights into neurodevelopment and the genomic basis of neuropsychiatric risks
Multi-ancestry transcriptome-wide association analyses yield insights into tobacco use biology and drug repurposing
Most transcriptome-wide association studies (TWASs) so far focus on European ancestry and lack diversity. To overcome this limitation, we aggregated genome-wide association study (GWAS) summary statistics, whole-genome sequences and expression quantitative trait locus (eQTL) data from diverse ancestries. We developed a new approach, TESLA (multi-ancestry integrative study using an optimal linear combination of association statistics), to integrate an eQTL dataset with a multi-ancestry GWAS. By exploiting shared phenotypic effects between ancestries and accommodating potential effect heterogeneities, TESLA improves power over other TWAS methods. When applied to tobacco use phenotypes, TESLA identified 273 new genes, up to 55% more compared with alternative TWAS methods. These hits and subsequent fine mapping using TESLA point to target genes with biological relevance. In silico drug-repurposing analyses highlight several drugs with known efficacy, including dextromethorphan and galantamine, and new drugs such as muscle relaxants that may be repurposed for treating nicotine addiction
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