[Wien] PhD position in Gent (B): ceramic superconductors

[Stefaan Cottenier]

Please pass on this job announcement in computational modeling to people 
  that could be interested.

Thanks,
Stefaan

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1 PhD position (4y) in

Theoretical modeling of
Chemical Solution Deposition of Ceramic Superconductors

Scientific context
==================
High-Tc ceramic superconductors such as the prototype YBCO are brittle 
materials. The brittleness limits their application in devices. 
Depositing thin superconducting layers on metallic substrates could lead 
to a good compromise between mechanical flexibility (provided by the 
substrate) and superconductivity (provided by the YBCO layer). A 
bottleneck in using such “coated conductors” at an industrial scale is 
the lack of energy-efficient, low-cost, environmentally-friendly and 
scalable deposition procedures for the YBCO layers. Chemical solution 
deposition starting from water-based, fluorine free precursors based on 
metal-organic coordination complexes is being examined for this purpose.
Experiments are not sensitive to all atomic-scale details of the complex 
interactions during the chemical solution deposition process. Moreover, 
the number of possible deposition conditions (temperatures, pressures, 
precursors,...) is unlimited, and it is impossible to test them all. Ab 
initio modeling of some of the key features of the deposition process 
could therefore provide essential complementary insight. With improved 
understanding of the deposition process at the atomic scale, new 
targeted experiments will become possible.
Modeling tools that will be needed in this work are DFT at the level of 
LDA+U or hybrid functionals (to cope with the CeO2 that is usually part 
of the substrate), combined with ab initio thermodynamics (e.g. to take 
the oxygen pressure of the environment into account). Bulk, surface and 
interface studies will be required, with and without impurities and/or 
vacancies.

Requirements
============
For this ambitious project we search a skilled chemist, physicist or 
materials scientist with a preference for computational modeling at the 
atomic scale. The successful candidate will be embedded in an 
experimental team, but in close contact with theoretical and 
computational partners. Good communication skills and a reasonable 
amount of independence are therefore essential. As initial background, a 
good knowledge of solid state chemistry/physics is required and 
experience with DFT applications is an advantage.

Practical
=========
A CV, motivation letter and contact info of 2 referees can be sent to 
Isabel.VanDriessche at ugent.be, preferably before 31 May. The starting 
date for this position can be negotiated, but should be preferably be in 
October 2009 or before.

More info can be obtained from: Prof. Isabel Van Driessche (Solid State 
Chemistry, http://www.we06.ugent.be/vastestof/), Prof. Patrick Bultinck 
(Ghent Quantum Chemistry Group, http://www.quantum.ugent.be/) and Dr. 
Stefaan Cottenier (Center for Molecular Modeling, 
http://molmod.ugent.be/ ).