Job listings

Job announcements relevant to people interested in electronic structure calculations

Two PhD positions on theory of antiferroelectric ... (No replies)

7 months ago
mstengel 7 months ago

Applications are invited for two PhD positions at the Institute of Materials Science of Barcelona (, under the supervision of Dr. Massimiliano Stengel.

The first position is funded by the Spanish MINECO project "Phase and Antiphase Boundaries and Domains in Antiferroelectrics". It is aimed at the fundamental understanding, by means of first-principles theory and simulations, of functional oxide materials -with a specific focus on antiferroelectrics (e.g. PbZrO3)- and of the peculiar physics of their domain boundaries. Antiferroelectrics are a small subset of materials where, contrary to ferroelectrics, the dipoles align antiparallel, rather than parallel to each other. This leads to a spatially modulated state that can yield unconventional electrostatic, electromechanical and electrocaloric effects. Despite their interesting potential applications, the basic science of antiferroelectrics including the very mechanisms that lead to such an uncommon state of matter, its stability against critical size, or the switching dynamics, are presently poorly understood, and many of the functional possibilities are barely explored, if at all.

The second position is funded by the ERC Consolidator Grant 2016 "Hierarchical multiscale modeling of flexoelectricity and related materials properties (MULTIFLEXO)", and focuses on the theoretical understanding of strain-gradient effects in a variety of condensed-matter systems, ranging from perovskite oxides to 2D materials and nanostructures. Despite the impressive recent progress, the first-principles theory of flexoelectricity (and related gradient-mediated effects) is still in its infancy. Powerful methods have been developed in the past few years (a recent review on the topic can be found at to perform accurate and efficient ab initio calculations of the flexoelectric response, both in bulk crystals and nanostructures. However, applications of these methods to real condensed-matter problems are still very limited. This PhD project will be an excellent and timely opportunity to explore this vast and promising area of research, where essentially everything remains to be done.

For further details please contact Massimiliano Stengel ([email protected])

Back to Job listings...

Leave a Reply

Ab initio (from electronic structure) calculation of complex processes in materials