Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2
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Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...
High-resolution electron energy-loss spectroscopy in a transmission electron microscope is a very powerful method for the study of electronic structure of materials. The fine structure of Ga L2,3 and N ionization edges in c-GaN and h-GaN was studied using ...
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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 ...
We review the structural and hyperfine properties of Si dangling bond defects occurring in amorphous SiO2 and at various Si-SiO2 interfaces. These defects have in common a singly occupied orbital on a, trivalent Si Centre. We first briefly summarize the mo ...
For the first time, a very general theoretical method is proposed to interpret the full electron paramagnetic resonance (EPR) spectra at multiple temperatures and frequencies in the important case of S-state metal ions complexed in liquid solution. This me ...
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
We modeled paramagnetic Si dangling-bond defects in amorphous SiO2 using a generalized-gradient density-functional approach. By creating single oxygen vacancies in a periodic model of amorphous SiO2, we first generated several model structures in which the ...
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. ...