Wannier functions characterization of floating bonds in a-Si
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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 ...
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 investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. D ...
Experimental characterization is facing severe difficulties in elucidating the nature of defects at interfaces between silicon and amorphous high-kappa oxides. This motivates recourse to first principle simulation approaches based on density functional the ...
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 ...
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 ...
Gold, silver and copper defects in germanium are modeled using density functional theory. The structures and electrical properties of the substitutional metals are calculated in excellent agreement with experiment. Interstitial Au, Ag and Cu are found to b ...
We study the interfacial electronic properties of a model Si-SiO2-Si structure which is intended to simulate the substrate-oxide-polysilicon stack in metal-oxide-semiconductor devices. The structural properties of this model are shown to match closely thos ...
Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...
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 ...