The Computational Materials Science Group : Research

Research Interests

Current projects include:

• First principles thermodynamics of bulk phases, surfaces and interfaces in realistic environments
• Multiscale modelling of materials ageing
• Molecular magnetism, electronics and spintronics
• First principles theory of electrochemical interfaces
• New models of photoelectron spectroscopy and quantum efficiency

Publications

Highlights

Magnetism in Organic Materials Stability of the Ferromagnetic State in a Mixed sp2-sp3 Carbon System L Pisani, B Montanari, NM Harrison Phys. Rev. B 80 104415 (2009)
2D Materials Structural Transformations in Graphene Studied with High Spatial and Fast Temporal Resolution JH Warner, MH Rummeli, L Ge, T Gemming, B Montanari, NM Harrison, B Buchner, GAD Briggs Nature Nanotechnology 4 500 (2009)
Orbital Ordering and Magnetism in Strongly Correlated Systems The Metal-Insulator Transition in the Ti4O7 Magneli Phase L Liborio, G Mallia, NM Harrison Phys. Rev. B 79 245133 (2009)
Spin Transport in Carbon Peapod Structures Effects of Doping on Electronic Structure and Correlations in Carbon Peapods L Ge, JH Jefferson, B Montanari, NM Harrison, DG Pettifor and GAD Briggs, ACS Nano ASAP (2009) DOI 10.1021/nn8008454 Modelling Spin Interactions in Carbon Peapods using Hybrid Exchange Density Functional Theory L. Ge, B. Montanari, J. H. Jefferson, D. G. Pettifor, N. M. Harrison, G.A.D. Briggs, Phys. Rev. B 77 235416 (2008) Dynamics of Paramagnetic Metallofullerenes in Carbon Nanotube Peapods JH Warner, AAR Watt, L Ge, K Porfyrakis, T Akachi, H Okimoto, Y Ito, A Ardavan, B Montanari, JH Jefferson, NM Harrison, H Shinohara, GAD Briggs Nano Lett. 8 1005 (2008)
Molecular Magnetism and Spintronics Density functional study of the magnetic coupling in V(TCNE)2 Giulia C. De Fusco, Leonardo Pisani, Barbara Montanari, Nicholas M. Harrison , Phys. Rev. B. 79 085201 (2009)
Computational Characterisation of Catalysts Steps, Microfacets and Crystal Morphology: An ab initio Study of β-AlF3 Surfaces, A Wander, C L Bailey, S Mukhopadhyay, B G Searle and N M Harrison J. Phys. Chem. C. 112, 6517 (2008) Characterization of Lewis acid sites on the (100) surface of β-AlF3: Ab initio calculations of NH3 adsorption, C.L. Bailey, A. Wander, S. Mukhopadhyay, B.G. Searle, and N.M. Harrison J. Chem. Phys. 128 224703 (2008) Adsorption of HF and HCl on the β-AlF3 surface, C.L. Bailey, A. Wander, S. Mukhopadhyay, B.G.Searle and N.M. Harrison, Phys. Chem. Chem. Phys. 10 2918 (2008)

Earlier Work:

• The theory of electron diffraction and surface vibrations in surface structure determination
  Phys. Rev. Lett. 94 246102, 2005


• A demonstration of spin singlet formation in MgTi₂O₄ and the observation of a chiral dimerisation pattern
  Phys. Rev. Lett., 92, 061801, 2004


• The development of a new model for the role of thermodynamic and kinetic restrictions on the intercalation of lithium into titania
  Phys. Rev. Lett., 86, 3811, 2001
  Phys. Rev. B, 235423 2002
  


• Demonstrations of the operation of a charge transfer mechanism for the stability of ZnO polar surfaces through surface metallisation and of water adsorbtion and reconstruction on the stability of NiO and MgO polar surfaces
  Phys. Rev. Lett., 86, 3811, 2001
  Phys. Rev. B., 68, 233405, 2003


• The discovery, through first principles simulations, of a new ultra hard oxide - cottunite structured titania
  Nature, 410, 253, 2001
  Phys. Rev. B, 65 224112, 2002
  

Software Development

The group is involved in the development of software for predictive simulation, analysis of experimental data and visualisation. In particular;

• CRYSTAL.
  An all electron Gaussian basis set code for the first principles simulation of periodic systems.
• CASTEP.
  A plane-wave, pseudopotential code for the first principles simulation of systems periodic in three dimensions.
• DLVisualize.
  A graphical user interface for a variety of materials simulation codes.
• DL-EXCURV.
  A new code for the interpretation of X-ray adsorbtion spectra.