Formation energy of threefold coordinated oxygen in SiO2 systems
Related publications (32)
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.
In this study, we report the morphological and structural properties of amorphous and nanocrystalline Si thin films deposited by inductively coupled plasma-assisted chemical vapor deposition (ICP-CVD) technique at low substrate temperatures using H-2 dilut ...
We have used accurate convergent beam electron diffraction to determine the structure factors of the reflections most sensitive to the valence-electron distribution in Mg2Si. The experimental values agree well with calculations of the structure factors bas ...
We present a density functional modelling study of Zn, Cu and Ni impurities in hydrogen-terminated germanium clusters. Their electronic structure is investigated in detail, especially their Jahn-Teller instabilities and electrical levels. Interstitial and ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...
We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and methane on FeO(+) to water and methanol, respectively, using first-principles calculations. These two reactions represent pa ...
We present a complete characterization of the unit cell dynamics of a laser-excited tellurium crystal using femtosecond x-ray diffraction. The analysis offers a quantitative measure of the unit cell dynamics without making any assumptions on the symmetry o ...
Two new isostructural layered oxohalides FeTe3O7X (X = Cl, Br) were synthesized by chemical vapor transport reactions, and their crystal structures and magnetic properties were characterized by single-crystal X-ray diffraction, Raman spectroscopy, magnetic ...
Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient ...
Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functiona ...