interaction with hydrogen in the oxide are responsible for most of the degradation phenomena in oxides, such as stress-induced leakage current, oxide charging and, ultimately, dielectric breakdown. Optical […] the two-step tunneling of an electron onto a defect and from the defect into the kathode. Typically, such a tunneling process has a higher transition rate than the direct tunneling through the oxide, which […] typically so large that most defects trap electrons. This may be the ultimate reason for silica being such a good insulator. Only two hydrogen complexes with sufficiently small relaxations to contribute to
structure is the root of many materials properties, such as color, weight, strength, chemical reactivity, electrical and magnetic properties. Such simulations are hoped to contribute in the future to
nen zur Beschreibung chemischer Reaktionen und molekularer Dynamik( pdf , ps ) Material für den Versuch im F-Praktikum: "Ab-initio Molekülsimulation der Schwingungsbewegung des Wassermoleküls" (von Sascha
properties. One can understand the processes that lead to a certain material or one can study its decay, such as corrosion processes. These ab-initio simulations provide quantitative predictions for real materials […] first principles. The methodology has been implemented in the CP-PAW code. Electronic structure codes such as CP-PAW have a wide range of functionalities. The size of the source code is about 170000 lines
Projects New methods for correlated materials Robert Schade and Peter E. Blöchl Transition metal oxides such as Perovskites exhibit special properties, which make them technologically extremely interesting. […] effects with the sufficient accuracy, but also with a computational effort that allows large structures such as interfaces between different correlated materials to be explored. This project is part of the DFG
chemical reaction. In this project we explored the steps necessary for the rational molecular design of such catalysts. While a number of variants of a catalyst have been explored, their reactivity and selectivity
distance between surface and tip. The resulting sensitivity allows to resolve extremely fine details such as individual atoms. According to the Theory of J.Tersoff and D. Hamann, the STM images are not related
example, surface techniques that are well developed. With the help of modern simulation techniques such as density functional theory and ab-initio molecular dynamics, we can explore in detail what is hidden
four-valent Zr tends to form silicides, which is detrimental to layer-by-layer growth. Divalent metals such as Sr, on the other hand seem to be well suited. They prefer to form oxides before silicon oxidizes
