Model of Vitreous Sio2 Generated by an Ab-Initio Molecular-Dynamics Quench from the Melt
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The electronic structure of a Pb overlayer on Ag(111) has been studied by angle-resolved photoemission spectroscopy. We identify three p bands. While the p(xy) bands are sharp and closely resemble the corresponding bands of a free-standing Pb layer, the p( ...
In this thesis I report on the unique novel possibilities offered by combining pulsed laser deposition (PLD) film growth of high temperature superconductors with angle integrated and angle resolved photoemission spectroscopy (PES and ARPES). The originalit ...
Using a first-principles approach, we investigate the effect of interdimer interactions on N Is core-level shifts at the NH3 saturated Si(100)-2 X 1 surface. Fully relaxed model structures are generated in which -NH2 groups on adjacent dimers in a row are ...
Using a combined experimental and theoretical approach, we address C 1s core-level shifts in amorphous carbon. Experimental results are obtained by x-ray photoelectron spectroscopy (XPS) and electron-energy-loss spectroscopy (EELS) on thin-film samples of ...
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation energy, which we find to improve significantly upon the local d ...
We used pulsed laser deposition, with a Bi2Sr2CaCu2O8+x target, to grow films ranging from (1/4) to 10 unit cells thick. We studied these films, and reference Bi2Sr2CaCu2O8+x single crystal samples, using angle-integrated photoemission, core level photoemi ...
The electronic structure of ex situ grown highly oriented thin films of the quasi-ID organic metal tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ) has been characterized by means of temperature-dependent high-resolution angle-resolved photoemission ...
In the attempt to identify the physical origin of a first sharp diffraction peak (FSDP) in the concentration-concentration partial structure factor, we perform first-principle molecular dynamics of liquid GeSe2. We compare the structural properties of two ...
Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E-1' defect of alpha-quartz in the neutral charge state is used as a ...
An Sb/Si(lll)root 3x root3 surface has been studied by high-resolution core-level spectroscopy. All the components of the Si 2p core level related to the clean surface have disappeared, and one strong Sb-induced component could be identified at a binding e ...