Imperial College London


Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials



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




Bessemer B332Royal School of MinesSouth Kensington Campus





Arash Mostofi is Professor of 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.

Research group website ยป



Mostofi AA, Ablitt C, Senn M, et al., 2018, Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness, Frontiers in Chemistry, ISSN:2296-2646

Molinari N, Sutton AP, Mostofi AA, 2018, Mechanisms of reinforcement in polymer nanocomposites, Physical Chemistry Chemical Physics, Vol:20, ISSN:1463-9076, Pages:23085-23094

Aghajanian M, Mostofi AA, Lischner J, 2018, Tuning electronic properties of transition-metal dichalcogenides via defect charge, Scientific Reports, Vol:8, ISSN:2045-2322

Wong D, Wang Y, Jin W, et al., 2018, Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices, Physical Review B, Vol:98, ISSN:2469-9950

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

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