6,326 research outputs found
First-principles investigation of magnetism and electronic structures of substitutional transition-metal impurities in bcc Fe
The magnetic and electronic structures of impurity atoms from Sc to Zn
in ferromagnetic body-centered cubic iron are investigated using the
all-electron full-potential linearized augmented plane-wave method based on the
generalized gradient approximation (GGA). We found that in general, the GGA
results are closer to the experimental values than those of the local spin
density approximation. The calculated formation enthalpy data indicate the
importance of a systematic study on the ternary Fe-C- systems rather than
the binary Fe- systems, in steel design. The lattice parameters are
optimized and the conditions for spin polarization at the impurity sites are
discussed in terms of the local Stoner model. Our calculations, which are
consistent with previous work, imply that the local spin-polarizations at Sc,
Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal
atoms couple antiferromagnetically, while the late transition-metal atoms
couple ferromagnetically, to the host Fe atoms. The calculated total
magnetization () of bcc Fe is reduced by impurity elements from Sc to Cr as
a result of the antiferromagnetic interaction, with the opposite effect for
solutes which couple ferromagnetically. The changes in are attributed to
nearest neighbor interactions, mostly between the impurity and host atoms. The
atom averaged magnetic moment is shown to follow generally the well-known
Slater-Pauling curve, but our results do not follow the linearity of the
Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic
nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the
trend of the local magnetic moments. The effect of spin-orbit coupling is found
not to be significant although it comes into prominence at locations far from
the impurity sites.Comment: 26 pages, 11 figure
Dipole-Allowed Direct Band Gap Silicon Superlattices
Silicon is the most popular material used in electronic devices. However, its
poor optical properties owing to its indirect band gap nature limit its usage
in optoelectronic devices. Here we present the discovery of super-stable
pure-silicon superlattice structures that can serve as promising materials for
solar cell applications and can lead to the realization of pure Si-based
optoelectronic devices. The structures are almost identical to that of bulk Si
except that defective layers are intercalated in the diamond lattice. The
superlattices exhibit dipole-allowed direct band gaps as well as indirect band
gaps, providing ideal conditions for the investigation of a direct-to-indirect
band gap transition. The transition can be understood in terms of a novel
conduction band originating from defective layers, an overlap between the
valence- and conduction-band edge states at the interface layers, and zone
folding with quantum confinement effects on the conduction band of
non-defective bulk-like Si. The fact that almost all structural portions of the
superlattices originate from bulk Si warrants their stability and good lattice
matching with bulk Si. Through first-principles molecular dynamics simulations,
we confirmed their thermal stability and propose a possible method to
synthesize the defective layer through wafer bonding
Electrogenic transport and K(+) ion channel expression by the human endolymphatic sac epithelium.
The endolymphatic sac (ES) is a cystic organ that is a part of the inner ear and is connected to the cochlea and vestibule. The ES is thought to be involved in inner ear ion homeostasis and fluid volume regulation for the maintenance of hearing and balance function. Many ion channels, transporters, and exchangers have been identified in the ES luminal epithelium, mainly in animal studies, but there has been no functional study investigating ion transport using human ES tissue. We designed the first functional experiments on electrogenic transport in human ES and investigated the contribution of K(+) channels in the electrogenic transport, which has been rarely identified, even in animal studies, using electrophysiological/pharmacological and molecular biological methods. As a result, we identified functional and molecular evidence for the essential participation of K(+) channels in the electrogenic transport of human ES epithelium. The identified K(+) channels involved in the electrogenic transport were KCNN2, KCNJ14, KCNK2, and KCNK6, and the K(+) transports via those channels are thought to play an important role in the maintenance of the unique ionic milieu of the inner ear fluid
Stability of central finite difference schemes for the Heston PDE
This paper deals with stability in the numerical solution of the prominent
Heston partial differential equation from mathematical finance. We study the
well-known central second-order finite difference discretization, which leads
to large semi-discrete systems with non-normal matrices A. By employing the
logarithmic spectral norm we prove practical, rigorous stability bounds. Our
theoretical stability results are illustrated by ample numerical experiments
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