Home People Research Teaching Jobs Laboratories POWTEX Miscellaneous Contact

Google Earth
Google Earth
view of
our Institute

Sttel - ab initio

Chair of Solid-State and Quantum Chemistry

Welcome to the Chair of Solid-State and Quantum Chemistry at RWTH Aachen University, Europe's largest Technical University dating back to the year 1870. The following pages are intended to offer you a short overview of our research and teaching activities in the fields of solid-state and quantum chemistry. If you are interested in these exciting chemical disciplines, you have come to the right place. Stay with us! Don't go away!

HOT: The LOBSTER chemical-bonding computer program

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously and offers improved functionality. It calculates, among others, atom-projected densities of states, projected crystal orbital Hamilton population curves, and the recently introduced bond-weighted distribution function. The software is offered free-of-charge for non-commercial research.


HOT: FeNCN, an exceptional Li/Na battery material

We report evidence for the electrochemical activity of transition-metal carbodiimides versus lithium and sodium. In particular, iron carbodiimide, FeNCN, can be efficiently used as a negative electrode material for alkali-metal-ion batteries, similar to its oxide analogue FeO. Based on Mössbauer and IR data, the electrochemical reaction mechanism can be explained by the reversible transformation of the Fe–NCN into Li/Na–NCN bonds during discharge and charge. These new electrode materials exhibit higher capacity compared to well-established negative electrode references such as graphite or hard carbon. Contrary to its oxide analogue, iron carbodiimide does not require heavy treatments (nanoscale tailoring, sophisticated textures, coating etc.) to obtain long cycle life with density current as high as 9 A/g for hundreds of charge/discharge cycles.


Solid-State Chemistry

Here's the message: We honestly believe that solid-state chemistry is one of the most exciting chemical disciplines. This fundamental brand of the chemical sciences brings us into contact with a large part of the "real world" surrounding us, and a creative solid-state chemist is in true command of the entire periodic table when he or she decides to make new compounds with often unforeseeable but exciting physical properties. Solid-state chemistry is truly interdisciplinary and borders with solid-state physics, crystallography, quantum theory, metal science, and inorganic chemistry, to name but a few; also, it is one of the rock-solid platforms on which the increasingly popular fields of nanoscience and nanomaterials may be built.
Some of the breathtaking technological advances of the 20th, and also the early 21st century, would have been totally impossible without the fundamental research originating within solid-state chemistry, for example cleverly designed insulators such as dielectric ceramics for data transmission, novel ionic conductors for energy storage in hand-held electrical devices, magnetic intermetallics and oxides for data storage applications, advanced nitrides for electro-optical and diverse mechanical purposes, and also superconductors for energy transport and communication applications. In addition, there is also curiosity-driven research in solid-state chemistry, touching upon chemical systems you probably have never heard of. Interested? Read more about our research to become addicted...


Welcome: TeachingNo research today? The teaching section is intended to inform chemistry (and other) students about the various chemistry courses offered by this chair at the Institute of Inorganic Chemistry.

Computational Chemistry

Computational chemistry is an ingenious, non-experimental way to solve chemical problems by means of sheer computation on the basis of hard-core numerical methods (which are typically quantum-chemical in nature), and this approach has become an increasingly important part of the chemical sciences. Our group specializes in the quantum chemistry of solids (well, that's not too surprising) and we surely know how to solve Schrödinger's equation for periodic systems. In fact, there has been huge progress in properly describing the whole universe of solid-state materials (insulators, semiconductors, metals, and intermetallic compounds) by electronic-structure theory; in addition, predictive conclusions are now in our own hands.
While the numerical methods of ours include very different quantum-chemical tools, their varying levels of accuracy and speed are due to differences in the atomic potentials and the choice of the basis sets involved. The latter may either be totally delocalized (plane waves) or localized (atomic-like), adapted to the valence electrons only (pseudopotentials) or to all the electrons. In order to understand structures and compositions, the results of electronic-structure theory are investigated in terms of further quantum-chemical bonding analyses. There are also cases where one would like to know more about the dynamical behavior of the various atoms, and then the time evolution of their spatial coordinates (that is, their "trajectories") must be calculated as a function of the macroscopic temperature, for example by molecular-dynamics approaches. Go to our research section to learn more about theory and computation. It's fun!


Welcome: Location Although the history of Aachen reaches back to Roman times about 2,000 (and more) years ago, RWTH Aachen University is relatively young for European (not American) standards since it was founded at the end of the 19th century, at the peak of the industrial revolution. Today, RWTH Aachen University is Europe's largest technical university with very famous engineering schools, and its national as well as international reputation also goes back, in part, to its chemistry division. Find out more about our location and our laboratories. If you come from outer space, you may prefer to have a look at our institute from the sky using Google Earth (see top of page).

RWTH Aachen | DE Impressum (Imprint) | Administration | Print