James G. McHugh Computational materials theory

Computational materials theory

James G. McHugh

I’m a computational materials theorist at the University of Manchester, based in the National Graphene Institute. I develop theoretical, computational and ML methods for materials physics.

I am interested in how atomic-scale structural properties, such as stacking, strain, curvature and interfaces, shape the electronic properties of two-dimensional materials and van der Waals heterostructures.

Please get in touch if you’re interested in applying for competitive PhD or postdoctoral funding to work with me in Manchester, or in collaborating on research.

Moiré superlattice, twisted bilayer graphene at 4° Redrawn after a figure by Ponor, CC BY-SA 4.0

Recent

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  1. arXiv DFT for 2D transition-metal dichalcogenides with extended Hubbard parameters

  2. arXiv Moiré-induced lattice reconstruction at buried atomic interfaces

  3. Adv. Mater. Sub-Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

  4. PRB Charge distribution across dislocation networks in strained hBN

  5. Nano Letters Refined DFT recipe for band-edge parameters in monolayer MoS₂

  6. Science Atomic-resolution imaging of gold at organic liquid–solid interfaces