Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra
Related publications (66)
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Disordered oxides, such as vitreous silica (v-SiO2) and vitreous germania, (v-GeO2) and chalcogenide glasses, such as vitreous germanium diselenide (v-GeSe2) are currently key materials in many technological fields, ranging from Si-based microelectronic to ...
We describe the use of stimulated Raman pumping in a molecular beam to perform quantum state resolved gas-surface reactivity measurements for molecules prepared in totally symmetric vibrational states. Vibrational states of homonuclear diatomics as well as ...
A novel multiplexing three-axis spectrometer for thermal neutrons has been tested for single-crystal spectroscopy. Measuring the entire 2D dispersion manifold in the bc plane of the spin-Peierls compound CuGeO3, we demonstrate that the spectrometer fascili ...
We report on a first-principles investigation of the structural and vibrational properties of vitreous germania (v-GeO2). Our work focuses on a periodic model structure of 168 atoms, but three smaller models are also studied for comparison. We first carry ...
We describe a scheme for calculating the infrared and Raman spectra of large model structures from first principles. Our scheme is based on the application of a finite electric field in density functional calculations with periodic boundary conditions. Cou ...
The relaxor ferroelectric PbMg1/3Nb2/3O3 (PMN) is investigated by means of dielectric and Fourier transform far infrared transmission spectroscopy in ,the frequency range from 10 kHz to 15 THz at temperatures between 20 and 900 K using mostly thin films on ...
Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-shar ...
The compound BaCuSi2O6 is a quantum magnet with antiferromagnetic dimers of S=1/2 moments on a quasi-2D square lattice. We have investigated its spin dynamics by inelastic neutron scattering experiments on single crystals with an energy resolution consider ...
The state-resolved reactivity of CH4 in its totally symmetric C-H stretch vibration (nu(1)) has been measured on a Ni(100) surface. Methane molecules were accelerated to kinetic energies of 49 and 63.5 kJ/mol in a molecular beam and vibrationally excited t ...
We determine the fraction f of B atoms belonging to boroxol rings in vitreous boron oxide through a first-principles analysis. After generating a model structure of vitreous B2O3 by first-principles molecular dynamics, we address a large set of properties, ...