We congratulate Apl. Prof. Dr Yuri Genenko

You have been at TU Darmstadt for a quarter of a century! We are proud of you and congratulate you on your 25th anniversary. You are a great, competent and young-at-heart colleague. We are happy to have you in our team and raise a glass to you together.

Congratulations to Linus Erhard !

Linus Erhard defended his doctoral thesis entitled “Atomistic Modelling of Structure Formation and Phase Transitions in Si-Ox Compounds using Machine-Learning Interatomic Potentials” with summa cum laude in a public event on Monday, September 2nd, 2024. Congratulations Linus! We would like to take this opportunity to thank you not only for the wonderful celebrations afterwards, but also for the good cooperation so far. We are pleased that Linus will stay with us for at least the next few months.

Congratulations to Lorenzo Villa!

Lorenzo Villa successfully defended his doctoral thesis entitled “Impact of doping conditions on the Fermi level in lead-free antiferroelectrics“ in a public event on Wed, July 26th. Congratulations Lorenzo ! The next day, after an “italian” Pizza-party, he was ready to continue work his in CRC Flair !

Members of MM division and MPIE reveal the origin

Atomistic computer simulations reproduce the jerky dislocation motion with repeated pinning in random samples without short-range order.The underlying mechanism is directly linked to local fluctuations in Peierls (force/friction) barriers, which lead to dislocation pinning points. The quantification of atomic frictional forces provides predictive design guidelines to tailor dislocation pinning in HEAs.

Intermediate band solar cells?

Intermediate band solar cells offer a way to exceed the Shockley-Queisser limit for a cell's efficiency. To do this, an interband energy level is introduced between the valence and conduction bands. Our recent study shows that vanadium forms an intermediate empty band in alpha-indium sulfide at low concentrations.

Revealing the impact of defects on anti-ferroelectric loops

We present a method which allows to solve the charge neutrality condition while accounting for defect quenching and fixed dopant concentrations, without neglecting the dependency of their charge state on electron chemical potential and temperature.

Fermi level engineering of antiferroelectrics

Antiferroelectric NaNbO3 is a candidate material for application in high-energy density dielectric capacitors. In this context, various doping strategies have been used for installing the desired narrow double P–E loop behavior in this lead-free material. However, controlled doping requires a detailed understanding of the type and population of intrinsic defects.

A machine-learned interatomic potential for silica and its relation to empirical models

Silica (SiO2) is an abundant material with a wide range of applications. Despite much progress, the atomistic modelling of the different forms of silica has remained a challenge. Here we show that by combining density-functional theory at the SCAN functional level with machine-learning-based interatomic potential fitting, a range of condensed phases of silica can be accurately described.

An Atomistic Investigation

The dissociation of short-lived excitons gives rise to free electrons and holes. If coupled with the motion of nuclei, these free charges get trapped at a lattice site and polarons form. Due to the involvement of lattice distortions in the formation of polarons, their lifetime exceeds that of excitons. In this study polaron formation and migration in PbTiO3 is addressed.