Model of Vitreous Sio2 Generated by an Ab-Initio Molecular-Dynamics Quench from the Melt
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The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0
By using first-principle molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at a temperature T of 300 K. For each property, a statistical average is obtained from six independent partial averages take ...
Temperature evolution of the 2H-TaSe2 Fermi surface (FS) is studied by high-resolution angle-resolved photoemission spectroscopy. High-accuracy determination of the FS geometry was possible after measuring electron momenta and velocities along all high-sym ...
We present a calculation of the Hall coefficient in 2H -TaSe2 and 2H-Cu0.2NbS2 based on their electronic structure extracted from angle-resolved photoemission spectra. The well-known semiclassical approach, based on the solution of the Boltzmann equation, ...
By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...
Subsolidus equilibria in the RuO2–Bi2O3–SiO2 diagram were studied with the aim of investigating possible interactions between the bismuth-ruthenate- based conductive phase and the silica-rich glasses in thick-film resistors. The tie lines are between Bi2Ru ...
Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacan ...
SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron ...
The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
The adsorption of trimesic acid (TMA) on Cu(110) has been studied in the temperature range between 130 and 550 K and for coverages up to one monolayer. We combine scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), reflection absor ...
