Mathematical Modeling of Incommensurate Materials

Mitchell Luskin
University of Minnesota, Twin Cities
School of Mathematics

Incommensurate materials are found in crystals, liquid crystals, and quasi-crystals. Stacking a few layers of 2D materials such as graphene and molybdenum disulfide, for example, opens the possibility to tune the elastic, electronic, and optical properties of these materials. One of the main issues encountered in the mathematical modeling of layered 2D materials is that lattice mismatch and rotations between the layers destroys the periodic character of the system. This leads to complex commensurate-incommensurate transitions and pattern formation.

Even basic concepts like the Cauchy-Born strain energy density, the electronic density of states, and the Kubo-Greenwood formulas for transport properties have not been given a rigorous analysis in the incommensurate setting. New approximate approaches will be discussed and the validity and efficiency of these approximations will be examined from mathematical and numerical analysis perspectives.

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