Jonathan Bean | Computational Scientist

Welcome to my personal webpage, on this site I have detailed my current research interests and links to other sites which I find interesting.

I graduated from the University of Sussex in 2012 with a Masters in Theoretical Physics (MPhys). During my undergraduate studies I investigated String theory with Prof. Mark Hindmarsh and the group theory within the standard model with Dr. S Jaeger.

I started my PhD in 2013 at the University of York under the supervision of Dr. Keith McKenna under a project entitled "Modelling of polycrystalline thin films". My research includes looking at various surfaces, grain boundaries and interfaces both at the classical level and the quantum level (DFT) in order to predict the structural and electronic properties of polycrystalline films.

I am now a research associate at the University of Cambridge in the microstructural kinetics group led by Prof. Lindsey Greer. https://www.mkg.msm.cam.ac.uk

  • Vacancies

  • Atomic structure of the CoFe/MgO interface. Experimental electron microscopy image (left) and simulated image based on first principles theoretical prediction (right).

    Atomic structure and interdiffusion in CoFeB/MgO/CoFeB magnetic tunnel junctions.

  • Atomic structure of the (111) twin defect in Fe3O4

    Atomic structure of twin growth defects in magnetite.

  • Optimized structure of the cation vacancy in different charge states

    First principles modelling of cation vacancy defects in hafnium dioxide.

  • Electron trapping at the surface of a titanium dioxide nanocrystal

    Electron trapping on the surface of titanium dioxide nanocrystals.

  • Atomic structure of a dislocation in MgO

    Polymorphism of the atomic structure of edge dislocations in MgO revealed by predictive modelling and electron microscopy.

  • Simulation of electron transport through an interface between titanium dixoide crystallites

    Simulation of electron transport through an interface between titanium dixoide crystallites showing the impact of charge trapping on mobility.

  • Experimental and theoretically predicted high-resolution electron microscopy images of the (110) antiphase boundary defect in magnetite

    Experimental and theoretically predicted high-resolution electron microscopy images of the (110) antiphase boundary defect in magnetite.

  • Dissociation of a H atom into an adsorbed proton and electron at a surface terminated screw dislocation in MgO

    Dissociation of a H atom into an adsorbed proton and electron at a surface terminated screw dislocation in MgO.

  • 3D electron tomographic reconstruction of nanoporous gold

    Three-dimensional electron tomographic reconstruction of the nanoporous gold structure which exhibits high catalytic activity.

  • Two-dimensional localisation of hole polarons

    Prediction of the two-dimensional localisation of hole polarons in the metal oxide material hafnium dioxide.

  • Oxide Ultrathin Films: Science and Technology

    Book "Oxide Ultrathin Films: Science and Technology" published by Wiley.

  • Grain boundary in MgO

    Complex structure of a grain boundary in MgO revealed.