1,618 research outputs found
Realistic Tight Binding Model for the Electronic Structure of II-VI Semiconductors
We analyze the electronic structure of group II-VI semiconductors obtained
within LMTO approach in order to arrive at a realistic and minimal tight
binding model, parameterized to provide an accurate description of both valence
and conduction bands. It is shown that a nearest-neighbor model is
fairly sufficient to describe to a large extent the electronic structure of
these systems over a wide energy range, obviating the use of any fictitious
orbital. The obtained hopping parameters obey the universal scaling law
proposed by Harrison, ensuring transferability to other systems. Furthermore,
we show that certain subtle features in the bonding of these compounds require
the inclusion of anion-anion interactions in addition to the nearest-neighbor
cation-anion interactions.Comment: 9 pages, 9 figure
Stanniocalcin 2 alters PERK signalling and reduces cellular injury during cerulein induced pancreatitis in mice
BACKGROUND: Stanniocalcin 2 (STC2) is a secreted protein activated by (PKR)-like Endoplasmic Reticulum Kinase (PERK) signalling under conditions of ER stress in vitro. Over-expression of STC2 in mice leads to a growth-restricted phenotype; however, the physiological function for STC2 has remained elusive. Given the relationship of STC2 to PERK signalling, the objective of this study was to examine the role of STC2 in PERK signalling in vivo.
RESULTS: Since PERK signalling has both physiological and pathological roles in the pancreas, STC2 expression was assessed in mouse pancreata before and after induction of injury using a cerulein-induced pancreatitis (CIP) model. Increased Stc2 expression was identified within four hours of initiating pancreatic injury and correlated to increased activation of PERK signalling. To determine the effect of STC2 over-expression on PERK, mice systemically expressing human STC2 (STC2Tg) were examined. STC2Tg pancreatic tissue exhibited normal pancreatic morphology, but altered activation of PERK signalling, including increases in Activating Transcription Factor (ATF) 4 accumulation and autophagy. Upon induction of pancreatic injury, STC2Tg mice exhibited limited increases in circulating amylase levels and increased maintenance of cellular junctions.
CONCLUSIONS: This study links STC2 to the pathological activation of PERK in vivo, and suggests involvement of STC2 in responding to pancreatic acinar cell injury
On the Origin of the -4.4 eV Band in CdTe(100)"
We calculate the bulk- (infinite system), (100)-bulk-projected- and
(100)-Surface-projected Green's functions using the Surface Green's Function
Matching method (SGFM) and an empirical tight-binding hamiltonian with
tight-binding parameters (TBP) that describe well the bulk band structure of
CdTe. In particular, we analyze the band (B--4) arising at --4.4 eV from the
top of the valence band at according to the results of Niles and
H\"ochst and at -4.6 eV according to Gawlik {\it et al.} both obtained by
Angle-resolved photoelectron spectroscopy (ARPES). We give the first
theoretical description of this band.Comment: 17 pages, Rev-TEX, CIEA-Phys. 02/9
Magnetic susceptibility of insulators from first principles
We present an {\it ab initio} approach for the computation of the magnetic
susceptibility of insulators. The approach is applied to compute
in diamond and in solid neon using density functional theory in the local
density approximation, obtaining good agreement with experimental data. In
solid neon, we predict an observable dependence of upon pressure.Comment: Revtex, to appear in Physical Review Lette
Structure and peculiarities of the (8 x n)-type Si(001) surface prepared in a molecular-beam epitaxy chamber: a scanning tunneling microscopy study
A clean Si(001) surface thermally purified in an ultrahigh vacuum
molecular-beam epitaxy chamber has been investigated by means of scanning
tunneling microscopy. The morphological peculiarities of the Si(001) surface
have been explored in detail. The classification of the surface structure
elements has been carried out, the dimensions of the elements have been
measured, and the relative heights of the surface relief have been determined.
A reconstruction of the Si(001) surface prepared in the molecular-beam epitaxy
chamber has been found to be (8 x n). A model of the Si(001)-(8 x n) surface
structure is proposed.Comment: 4 pages, 8 figures. Complete versio
Spatial structure of an individual Mn acceptor in GaAs
The wave function of a hole bound to an individual Mn acceptor in GaAs is
spatially mapped by scanning tunneling microscopy at room temperature and an
anisotropic, cross-like shape is observed. The spatial structure is compared
with that from an envelope-function, effective mass model, and from a
tight-binding model. This demonstrates that anisotropy arising from the cubic
symmetry of the GaAs crystal produces the cross-like shape for the hole
wave-function. Thus the coupling between Mn dopants in GaMnAs mediated by such
holes will be highly anisotropic.Comment: 3 figures, submitted to PR
An Effective-Medium Tight-Binding Model for Silicon
A new method for calculating the total energy of Si systems is presented. The
method is based on the effective-medium theory concept of a reference system.
Instead of calculating the energy of an atom in the system of interest a
reference system is introduced where the local surroundings are similar. The
energy of the reference system can be calculated selfconsistently once and for
all while the energy difference to the reference system can be obtained
approximately. We propose to calculate it using the tight-binding LMTO scheme
with the Atomic-Sphere Approximation(ASA) for the potential, and by using the
ASA with charge-conserving spheres we are able to treat open system without
introducing empty spheres. All steps in the calculational method is {\em ab
initio} in the sense that all quantities entering are calculated from first
principles without any fitting to experiment. A complete and detailed
description of the method is given together with test calculations of the
energies of phonons, elastic constants, different structures, surfaces and
surface reconstructions. We compare the results to calculations using an
empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX,
CAMP-090594-
Energetics and Vibrational States for Hydrogen on Pt(111)
We present a combination of theoretical calculations and experiments for the
low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111)
surface. The vibrational band states are calculated based on the full
three-dimensional adiabatic potential energy surface obtained from first
principles calculations. For coverages less than three quarters of a monolayer,
the observed experimental high-resolution electron peaks at 31 and 68meV are in
excellent agreement with the theoretical transitions between selected bands.
Our results convincingly demonstrate the need to go beyond the local harmonic
oscillator picture to understand the dynamics of this system.Comment: In press at Phys. Rev. Lett - to appear in April 200
Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method
The linear combination of bulk bands method recently introduced by Wang,
Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a
calculation of energy bands and optical constants of (GaAs)/(AlAs) and
(GaAs)/(vacuum) (001) superlattices with n ranging from 4 to 20.
Empirical pseudopotentials are used for the calculation of the bulk energy
bands. Quantum-confined induced shifts of critical point energies are
calculated and are found to be larger for the GaAs/vacuum system. The
peak in the absorption spectra has a blue shift and splits into two peaks for
decreasing superlattice period; the transition instead is found to be
split for large-period GaAs/AlAs superlattices. The band contribution to linear
birefringence of GaAs/AlAs superlattices is calculated and compared with recent
experimental results of Sirenko et al. [Phys. Rev. B 60, 8253 (1999)]. The
frequency-dependent part reproduces the observed increase with decreasing
superlattice period, while the calculated zero-frequency birefringence does not
account for the experimental results and points to the importance of
local-field effects.Comment: 10 pages, 11 .eps figures, 1 tabl
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