Wiss. Mitarbeiter_innen (w/m/d)

Darmstadt University of Technology
January 15, 2023
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Contract Type:fixed-term contract
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At the Materials and Earth Sciences Department of the Technical University of Darmstadt in the Materials Modelling Division four positions as

Researcher/PhD student (all genders)

are available within the Collaborative Research Centre 1548 – FLAIR. The position starts as soon as possible and is a fixed-term contract for 3 years.

The collaborative research center (CRC) 1548 – FLAIR deals with Fermi Level Engineering Applied to Oxide Electroceramics and consists of 13 research groups distributed over five Universities within Germany and Austria. The goal of this CRC is to develop an understanding of the relation between Fermi level and materials properties of electroceramics and apply it as a new toolkit for designing a wide variety of materials and applications.

The Materials Modelling Division contributes to this CRC with atomistic simulations (classical and machine-learning potentials) and electronic- structure calculations (density functional theory) within four projects. Thereby two projects ( project A01 and A02 ) are dealing with bulk properties and two projects ( project B01 and B02 ) focus on interfaces properties. All projects share common topics and methodologies and are carried out in close collaboration with individual experimentally running projects.

Project A01 will tackle the defect physics in perovskite-type oxides in a systematic way based on accurate electronic structure calculations, focusing on the influence of the Fermi energy on the charge states and lattice relaxation of dopants, impurities, and defect complexes, including their kinetic behavior. Moreover, a formalism to describe the crossover from the dilute limit to hyperdoping and phase formation will be developed. Different materials and defects will be studied and compared in collaboration with the other projects of research area A. The results of this project on point defects in the bulk phase are also most relevant as a benchmark for various projects in area B, where interface effects are studied.

Project A02 will study formation of free and bound polarons in different doped perovskite-type oxides. The goal is to understand the effect of self- trapped charges and bound polarons on the Fermi level tolerance of these materials and accordingly to predict compositional variations, which lead to Fermi level stabilization at desired energy. A suitable exchange-correlation functional will be determined in collaboration with other calculation-based projects and the results will be compared with the data from experimental projects. These results include charge transition levels and doping behavior of polarons as well as the conductivity of the studied materials.

Project B01 will develop a computational framework for studying mechanical, entropic and space-charge effects at grain boundaries in BaTiO3 by combining electronic structure calculations with Monte-Carlo methods and machine learning approaches. The focus will be on the interplay of bulk (Fermi-level) and grain boundary effects by studying dopant distributions under equilibrium and non-equilibrium conditions as well as the formation grain-boundary phases. The theoretical results will be compared to the experimental data from research area B and serve as input for the other theory projects.

Project B02 will explore to what extent the surface Fermi levels of perovskites and related structures can be tailored by targeted incorporation of defects, solutes, and dopants, in order to enhance (electro-) catalytic reactions (oxygen evolution and exchange reactions). This exploration will be achieved by means of high-throughput density-functional-theory (DFT) calculations, evolutionary structure search algorithms and thermodynamic and kinetic modelling. The project employs BaTiO3 and BaInO2.5 as model systems and directly couples to experimental efforts of catalysis-related projects.

Your Tasks

  • Planning, execution and analysis of atomistic simulations and electronic- structure calculations in close collaboration with experimentally running project partners within one of the above-listed projects
  • Presentation of results in/at international scientific journals and conferences as well as at regular general assemblies of the SFB
  • Active data exchange and discussion of preliminary results with experimentally working project partners
  • Support of the teaching activities of the Materials Modelling Division (assistance in exercise groups and lab courses as well as support of Bachelor and Master students)
  • Your Profile

  • Completed university studies (MSc/Diplom) in Materials Science, Physics, Chemistry or a related field.
  • Profound knowledge in Solid-State Physics/Chemistry and experience in at least one of the areas classical molecular dynamics, density functional theory calculations, machine learning or programming (preferably in Python)
  • Social skills, organizational skills, as well as a hard-working mentality
  • Very good English and EDP skills. Basic knowledge of German is also necessary for teaching at the undergraduate level.
  • Opportunity for further qualification (doctoral dissertation) is given. The fulfillment of the duties likewise enables the scientific qualifications of the candidate.

    The Technische Universität Darmstadt intends to increase the number of female employees and encourages female candidates to apply. In case of equal qualifications applicants with a degree of disability of at least 50 or equal will be given preference. Wages and salaries are according to the collective agreements on salary scales, which apply to the Technische Universität Darmstadt (TV-TU Darmstadt). Part-time employment is generally possible.

    Please send your electronic application including CV, copy of certificates and grades, and a letter of motivation (all in a single PDF-file) stating the code no. to jobs@mm.tu-darmstadt.de. You may want to indicate a preferred project.

    For further information you may contact Prof. Dr. Karsten Albe (albe@mm.tu- darmstadt.de, project A01/A02/B01) and Jochen Rohrer (rohrer@mm.tu- darmstadt.de, project B02).

    By submitting your application, you agree that your data may be stored and processed for the purpose of filling the vacancy. You can find our privacy policy on our webpage.

    Code No. 843

    Published on

    December 21, 2022

    Application deadline

    January 15, 2023

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