Search results for "init"
showing 10 items of 6629 documents
Ab initio electronic band structure calculation of InP in the wurtzite phase
2011
Abstract We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a = 0.4150 nm , c = 0.6912 nm , and an internal parameter u = 0.371 , showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actu…
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
2003
We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze the dispersion of the effective charges near the surface, and calculate the surface energy before and after relaxation, for both ferromagnetric and antiferromagnetic spin orderings in a slab. q 2003 Elsevier Ltd. All rights reserved.
First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface
2004
AbstractFirst principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(001) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(001) surface.
Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films
2001
The results of calculations of SrTiO3 (100) surface relaxation and rumpling with two different terminations (SrO and TiO2) are presented and discussed. We have used the ab initio Hartree–Fock (HF) method with electron correlation corrections and the density functional theory (DFT) with different exchange–correlation functionals, including hybrid exchange techniques. All methods agree well on surface energies and on atomic displacements, as well as on the considerable increase of covalency effects near the surface. More detailed experiments on surface rumpling and relaxation are necessary for further testing of theoretical predictions.
DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface
2009
We present the results of ab initio DFT plane wave periodic structure calculations of the LaMnO3 (001) surface. The effects related to three different kinds of pseudopotentials, the slab thickness, magnetic ordering, and surface relaxation are studied and discussed. The antiferromagnetic surface lowest in energy (that is, the spins on Mn ions are parallel in basal plane and antiparallel from plane to plane) has a considerable atomic relaxation up to the fourth plane from the surface. The calculated (Bader) effective charges and the electronic density maps demonstrate a considerable reduction of the Mn atom ionicity on the surface accompanied by a covalent contribution to the Mn–O bonding.
Functional consequences of prey acclimation to ocean acidification for the prey and its predator
2016
Ocean acidification is the suite of chemical changes to the carbonate system of seawater as a consequence of anthropogenic carbon dioxide (CO2) emissions. Despite a growing body of evidences demonstrating the negative effects of ocean acidification on marine species, the consequences at the ecosystem level are still unclear. One factor limiting our ability to upscale from species to ecosystem is the poor mechanistic understanding of the functional consequences of the observed effects on organisms. This is particularly true in the context of species interactions. The aim of this work was to investigate the functional consequence of the exposure of a prey (the mussel Brachidontes pharaonis) t…
Didactical note: probabilistic conditionality in a Boolean algebra
1996
This note deals with two logical topics and concerns Boolean Algebras from an elementary point of view. First we consider the class of operations on a Boolean Algebra that can be used for modelling ``If-then" propositions. These operations, or Conditionals, are characterized under the hypothesis that they only obey to the Modus Ponens-Inequality, and it is shown that only six of them are boolean two-place functions. Is the Conditional Probability the Probability of a Conditional? This problem will be only considered, with the Material Conditional Operation, on a Boolean Algebra endowed with a finite probability and in three different cases: with the Internal-Conditional Probability, with th…
Behaviour of common estimators in dynamic error-components models with autocorrelated disturbances
1997
The purpose of this paper is to make a presentation of the properties of a set of estimators comprising the within, between, OLS and GLS estimators in the study of dynamic error - components models with autocorrelated disturbances. We underline in this study the importance of the statistical distribution governing the initial values for the process and the structure of xit variable for the limiting values of the estimators when the temporal dimension is fixed but the individual dimension N grows indefinitly.
EMI Analysis in Electrical Drives under Lightning Surge Conditions
2012
In this paper, a complete model of a power drive system including the earth electrodes is proposed to evaluate electromagnetic conducted interference due to lightning pulses. Circuit model of a power drive system is joined with a full-wave approach for the simulation of the time behavior of the grounding system. The proposed model enables to predict the electromagnetic conducted interference generated in the power drive system when lightning conditions involve the earth electrodes.
Advanced imaging of the gastrointestinal tract: research vs. clinical tools?
2009
Diagnostic endoscopy has moved forward considerably in the recent years. Still, three major needs have to be satisfied: endoscopy should be able to detect a lesion, characterize the lesion, and then its nature should be confirmed. These steps should ideally translate into an immediate therapeutic decision.High definition endoscopy has optimized our endoscopic view onto the mucosa and can be combined with digital surface enhancement modalities. Chromoendoscopy still holds a place to detect especially flat lesions in high-risk patients such as ulcerative colitis. Digital chromoendoscopy techniques such as narrow band imaging, i-scan, or Fuji intelligent chromo endoscopy offer new possibilitie…