Electronic band structure calculations were performed by the fullpotential linear-muffin-tin-orbital (FP-LMTO) method. A comprehensive analysis of the electronic structures was carried out on the basis of comparison of experimental and theoretical data. Our results imply the occurrence of noticeable ...
The electronic structure of oxygen ions in the step on the (001) surface of MgOTheoretical or Mathematical/ band theory models and calculation methodsmagnesium compoundssurface electron stateswave functions/ electronic structurestep(001) surface
Abstract Electronic structure of oxygen vacancies in Ta2O5 have been studied theoretically by first-principles calculations and experimentally by x-ray photoelectron spectroscopy. Calculations of δ-Ta2O5 were performed using density functional theory within gradient-corrected approximation with the +U appro...
Crystal structure of oxygen-evolving photosystem II from Thermosynechococcus vulcanus at 3.7 Å resolution Proc. Natl. Acad. Sci. U.S.A., 100 (2003), pp. 98-103 View in ScopusGoogle Scholar 3 K.N. Ferreira, T.M. Iverson, K. Maghlaoui, J. Barber, S. Iwata Architecture of the photo...
In this work, we performed the PELDOR measurement and calculated the spin projections of each Mn ion in the S2 state. Based on these results, the electronic structure of the Mn4CaO5-cluster in the S2 state was determined. 2. Materials and methods 2.1. Sample preparation Oxygen-evolving PS ...
The structure, properties, and dynamics of oxygen vacancies in amorphous SiO/sub 2/ Oxygen vacancies in SiOhave long been known to be bistable, forming a Si-Si dimer when neutral and a puckered configuration when positively charged. Here we report extensive first-principles calculations of O ...
(will be designated asb) axes, each of which was perpendicular to the direction of the magnetic fieldB. Note that thebaxis is perpendicular to both the main crystalcaxis and theaaxis which is lying along the bisectrix of oxygen triangles. Varying microwave power was applied to separate the ...
Sensitivity of their electronic properties to oxygen ... MHF Sahraei - 《Fullerenes Nanotubes & Carbon Nanostructures》 被引量: 0发表: 2014年 High resolution XPS characterization of chemical functionalised MWCNTs and SWCNTs Atomic structure and electronic properties of single-walled carbon nanotubes. ...
surface structuretight-binding calculationsultraviolet photoelectron spectra/ atomic structureclean surfaceO-covered surfaceWe described the electronic band-structure of the clean and oxygen covered Cu(110) surface using a tight-binding method in a recursive layer by layer scheme. These are compared to ...
The local electron density ne and vacancy concentration Cv are evaluated as a function of oxygen content. The correlations between local electronic structure, O–T phase transition and superconductivity are discussed. ne mainly has an effect on high-Tc superconductivity, no direct evidence shows that...