Professor Neil L Allan

M.A., D.Phil.(Oxon.), C.Chem.

  • BS8 1TS

1991 …2020

Research output per year

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Personal profile

Research interests

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.

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Research Output

Energy transfer, structural and luminescent properties of the color tunable phosphorY2WO6:Sm3+

Espinoza, D., Allan, N. L., Castillo, R., Conejeros, S., Brito, I., Martin, I. R., Alemany, P. & Llanos, J., 1 May 2020, In : Journal of Alloys and Compounds. 835, 155381.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
  • Ab initio study of negative electron affinity from light metals on the oxygen-terminated diamond (1 1 1) surface

    May, P., Allan, N. & James, M., 24 Jul 2019, In : Journal of Physics Condensed Matter. 31, 29, 1 p.

    Research output: Contribution to journalArticle (Academic Journal)

    Open Access
  • 1 Citation (Scopus)
    24 Downloads (Pure)

    GaP-ZnS Multilayer Films: Visible-Light Photoelectrodes by Interface Engineering

    Park, C. K., Gharavi, P. S. M., Kurnia, F., Zhang, Q., Toe, C. Y., Al-Farsi, M., Allan, N., Yao, Y., Xie, L., He, J., Ng, Y. H., Valanoor, N. & Hart, J., 17 Jan 2019, In : Journal of Physical Chemistry C. 123, 6, p. 3336-3342 7 p.

    Research output: Contribution to journalArticle (Academic Journal)

    Open Access
  • 2 Citations (Scopus)
    77 Downloads (Pure)


    Nanotechnology Highlights of the Year 2017

    Scarpa, Fabrizio L (Recipient), Mat Tolladay (Recipient), Ivanov, Dmitry (Recipient) & Allan, Neil L (Recipient), 2017

    Prize: Prizes, Medals, Awards and Grants

  • Activities

    • 1 Editorial activity

    Modelling solids and their molecular simulation - special issue surfaces (Journal)

    Neil L Allan (Editor)


    Activity: Publication peer-review and editorial work typesEditorial activity

    Supervised Work

    Nanostructure modelling for nanocomposite materials

    Author: Tolladay, M., 23 Jan 2019

    Supervisor: Scarpa, F. (Supervisor), Allan, N. (Supervisor) & Ivanov, D. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy (PhD)