Imperial College London


Faculty of EngineeringDepartment of Materials

Reader in Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus





Arash Mostofi is Reader in Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London. He is the Director of the Centre for Doctoral Training on Theory and Simulation of Materials, and Director of the Thomas Young Centre at Imperial College London.

Arash's research is dedicated to the development and application of first-principles modelling tools for the theory and simulation of materials. He is an original author and developer of two major electronic structure simulation codes, ONETEP and Wannier90, used by hundreds of researchers worldwide. His research interests include defects and interfaces in semiconductors, electron transport in nanowires and nanotubes, and the structure and properties of perovskite oxide thin films.

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Ablitt C, Craddock S, Senn MS, et al., The origin of uniaxial negative thermal expansion in layered perovskites, Nature Computational Materials

Corsetti F, Mostofi AA, Lischner J, et al., 2017, First-principles multiscale modelling of charged adsorbates on doped graphene, 2d Materials, Vol:4, ISSN:2053-1583, Pages:025070-025070

Elliott JD, Poli E, Scivetti I, et al., 2017, Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes, Advanced Science, Vol:4, ISSN:2198-3844, Pages:1600153-1600153

Khawaja M, Sutton AP, Mostofi AA, et al., 2017, Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber., J Phys Chem B, Vol:121, ISSN:1520-6106, Pages:287-297

Wong D, Corsetti F, Wang Y, et al., 2017, Spatially resolving density-dependent screening around a single charged atom in graphene, Physical Review B, Vol:95, ISSN:2469-9950

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