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Materials Theory Group



I am a PhD student in Driscoll Group (link), but work closely with people in the material theory group. My primary research interest is about the interfaces in oxide thin films. I work on computational studies using ab-initio random structure searching (AIRSS) to determine the atomic structure at interfaces of two different crystals. The main system I am investigating at the moment is the vertical interfaces in ionic conducting VAN films. I also study conventional bi-layer/super-lattice using first-principles calculations as well as collaborate in other experimental works. 

I developed a code package aiida-castep for interfacing the plan-wave pseudopotential code CASTEP to AiiDA (Automated Interactive Infrastructure and Database for Computational Science). This simplifies and automates preparation, submission and parsing of DFT calculations and more importantly preserves the provenance for reproducible results.


Thin film interface
Electronic structure
Structure prediction


Key publications: 


B. Zhu, G. Schusteritsch, P. Lu, J. L. MacManus-Driscoll, and C. J. Pickard,
Determining interface structures in vertically aligned nanocomposite films,
Editor's Pick, APL Materials 7, 061105 (2019) [Journal]