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Professor Neil Allan

We use advanced simulation and modelling techniques to understand the properties of solids and surfaces at the atomic level. Historically most attention in chemistry has been paid to molecules, but it is now clear that ideas from atomistic simulation and ab initio quantum chemistry are capable of providing major insights into materials chemistry. Chemical ideas are proving highly valuable in many areas usually associated solely with condensed matter physics.

Our primary interest is in inorganic materials and in particular non-metallic solids, e.g. metal oxides, halides, sulphides. We study many aspects of these fascinating systems which are still not understood after at least half a century of hard work. These include the lattice, defect, electronic, magnetic and surface properties. The theoretical methods include lattice statics and dynamics, Monte Carlo and molecular dynamics and ab initio techniques.

Research keywords

  • solids
  • surfaces
  • properties at the atomic level
  • atomistic simulation
  • quantum chemistry
  • inorganic materials
  • non-metallic solids