Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation
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Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT) for large systems of O(1000) atoms. Unfortunately, the aqueous charge transfer problem in TDDFT (w ...
Iridium adsorption on gamma-Al2O3 (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed gamma-Al2O3 (001) surfaces have been analyzed. By modeling different adsorption sites, one ...
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Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
The electronic structure of hydrated SrTiO3 (001) surfaces is investigated using density-functional models. It is shown that adsorbed water molecules give rise to unoccupied electron states similar in localization and shape to wet-electron states recently ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...
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 ...
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O stretching frequenci ...
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 ...