355 research outputs found
Spin state of negative charge-transfer material SrCoO3
We employ the combination of the density functional and the dynamical
mean-field theory (LDA+DMFT) to investigate the electronic structure and
magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our
calculations lead to a ferromagnetic metal in agreement with experiment. We
find that, contrary to some suggestions, the local moment in SrCoO3 does not
arise from intermediate spin state, but is a result of coherent superposition
of many different atomic states. We discuss how attribution of magnetic
response to different atomic states in solids with local moments can be
quantified.Comment: 5 pages, 5 figure
Effects of surface vibrations on interlayer mass-transport: ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands
We carry out density-functional ab initio molecular dynamics (AIMD)
simulations of Ti adatom (Tiad) migration on, and descent from, TiN
-faceted epitaxial islands on TiN(001) at temperatures T ranging from 1200
to 2400 K. Adatom-descent energy-barriers determined via ab initio
nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer
transport on TiN(001) occurs essentially exclusively via direct hopping onto a
lower layer. However, AIMD simulations reveal comparable rates for Tiad descent
via direct-hopping vs. push-out/exchange with a Ti island edge atom for T >=
1500 K. We demonstrate that the effect is due to surface vibrations, which
yield considerably lower activation energies at finite temperatures by
significantly modifying the adatom push/out-exchange reaction pathway.Comment: 13 Figure
Three-Dimensional Electronic Structure of type-II Weyl Semimetal WTe
By combining bulk sensitive soft-X-ray angular-resolved photoemission
spectroscopy and accurate first-principles calculations we explored the bulk
electronic properties of WTe, a candidate type-II Weyl semimetal featuring
a large non-saturating magnetoresistance. Despite the layered geometry
suggesting a two-dimensional electronic structure, we find a three-dimensional
electronic dispersion. We report an evident band dispersion in the reciprocal
direction perpendicular to the layers, implying that electrons can also travel
coherently when crossing from one layer to the other. The measured Fermi
surface is characterized by two well-separated electron and hole pockets at
either side of the point, differently from previous more surface
sensitive ARPES experiments that additionally found a significant quasiparticle
weight at the zone center. Moreover, we observe a significant sensitivity of
the bulk electronic structure of WTe around the Fermi level to electronic
correlations and renormalizations due to self-energy effects, previously
neglected in first-principles descriptions
High performance bdd package by exploiting memory hierarchy
Abstract The success of binary decision diagram (BDD
Orbitally resolved lifetimes in Ba(Fe0.92Co0.08)2As2 measured by ARPES
Despite many ARPES investigations of iron pnictides, the structure of the
electron pockets is still poorly understood. By combining ARPES measurements in
different experimental configurations, we clearly resolve their elliptic shape.
Comparison with band calculation identify a deep electron band with the dxy
orbital and a shallow electron band along the perpendicular ellipse axis with
the dxz/dyz orbitals. We find that, for both electron and hole bands, the
lifetimes associated with dxy are longer than for dxz/dyz. This suggests that
the two types of orbitals play different roles in the electronic properties and
that their relative weight is a key parameter to determine the ground state
Maternal fish consumption during pregnancy and smoking behavioural patterns
Abstractn-3 Highly unsaturated fatty acids (HUFA), are essential components of neuronal membranes and mediate a range of complex bioactive properties including gene expression, myelination, cell-signalling and dopaminergic function. Deficits inn-3 HUFA have been linked to increased risks for addictive disorders, thus we posited that lower fish consumption would be associated with greater risks for perinatal smoking among 9640 mothers enroled in the Avon Longitudinal Study of Parents and Children. We used univariable and multivariable regression models to examine relationships between self-reported prenatal dietary intakes ofn-3 HUFA-rich foods (fish and shellfish) and maternal smoking; outcomes included cessation and the number of cigarettes smoked per d. Both before and during pregnancy, there was consistent evidence (P<0·001) of protective fish intake–smoking associations; relative to mothers reporting no fish consumption, those who reported some fish consumption (<340 g/week) and high fish consumption (340 g+/week) at 32 weeks of gestation showed lower likelihoods of smoking (adjustedPvalues <0·001). Respective OR for these relationships were 0·87 (95% CI 0·77, 0·97) and 0·73 (95% CI 0·61, 0·86). Although the prevalence of smoking diminished, from a high of 31·6% (pre-pregnancy) to a low of 18·7% (second trimester), the magnitude of fish intake–smoking associations remained stable following adjustment for confounders. These observations suggest that greater fish orn-3 HUFA consumption should be evaluated as an intervention to reduce or prevent smoking in randomised clinical trials.</jats:p
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