Designing electronic properties of two-dimensional crystals through optimization of deformations

One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in the system. Since the electronic properties are ultimately determined by the details of atomic orbital overlap, such mechanical manipulations translate into modified electronic properties. Here, we present a general-purpose optimization framework for tailoring physical properties of two-dimensional electronic systems by manipulating the state of local strain, allowing a one-step route from their design to experimental implementation. A definite example, chosen for its relevance in light of current experiments in graphene nanostructures, is the optimization of the experimental parameters that generate a prescribed spatial profile of pseudomagnetic fields in graphene. But the method is general enough to accommodate a multitude of possible experimental parameters and conditions whereby deformations can be imparted to the graphene lattice, and complies, by design, with graphene's elastic equilibrium and elastic compatibility constraints. As a result, it efficiently answers the inverse problem of determining the optimal values of a set of external or control parameters that result in a graphene deformation whose associated pseudomagnetic field profile best matches a prescribed target. The ability to address this inverse problem in an expedited way is one key step for practical implementations of the concept of two-dimensional systems with electronic properties strain-engineered to order. The general-purpose nature of this calculation strategy means that it can be easily applied to the optimization of other relevant physical quantities which directly depend on the local strain field, not just in graphene but in other two-dimensional electronic membranes.Comment: 37 pages, 9 figures. This submission contains low-resolution bitmap images; high-resolution images can be found in version 1, which is ~13.5 M

Inverse Scattering and the Geroch Group

We study the integrability of gravity-matter systems in D=2 spatial dimensions with matter related to a symmetric space G/K using the well-known linear systems of Belinski-Zakharov (BZ) and Breitenlohner-Maison (BM). The linear system of BM makes the group structure of the Geroch group manifest and we analyse the relation of this group structure to the inverse scattering method of the BZ approach in general. Concrete solution generating methods are exhibited in the BM approach in the so-called soliton transformation sector where the analysis becomes purely algebraic. As a novel example we construct the Kerr-NUT solution by solving the appropriate purely algebraic Riemann-Hilbert problem in the BM approach.Comment: 30 pages. v2: Typos correcte

Multisymplectic geometry, variational integrators, and nonlinear PDEs

This paper presents a geometric-variational approach to continuous and discrete mechanics and field theories. Using multisymplectic geometry, we show that the existence of the fundamental geometric structures as well as their preservation along solutions can be obtained directly from the variational principle. In particular, we prove that a unique multisymplectic structure is obtained by taking the derivative of an action function, and use this structure to prove covariant generalizations of conservation of symplecticity and Noether's theorem. Natural discretization schemes for PDEs, which have these important preservation properties, then follow by choosing a discrete action functional. In the case of mechanics, we recover the variational symplectic integrators of Veselov type, while for PDEs we obtain covariant spacetime integrators which conserve the corresponding discrete multisymplectic form as well as the discrete momentum mappings corresponding to symmetries. We show that the usual notion of symplecticity along an infinite-dimensional space of fields can be naturally obtained by making a spacetime split. All of the aspects of our method are demonstrated with a nonlinear sine-Gordon equation, including computational results and a comparison with other discretization schemes.Comment: LaTeX2E, 52 pages, 11 figures, to appear in Comm. Math. Phy

Conformally parametrized surfaces associated with CP^(N-1) sigma models

Two-dimensional conformally parametrized surfaces immersed in the su(N) algebra are investigated. The focus is on surfaces parametrized by solutions of the equations for the CP^(N-1) sigma model. The Lie-point symmetries of the CP^(N-1) model are computed for arbitrary N. The Weierstrass formula for immersion is determined and an explicit formula for a moving frame on a surface is constructed. This allows us to determine the structural equations and geometrical properties of surfaces in R^(N^2-1). The fundamental forms, Gaussian and mean curvatures, Willmore functional and topological charge of surfaces are given explicitly in terms of any holomorphic solution of the CP^2 model. The approach is illustrated through several examples, including surfaces immersed in low-dimensional su(N) algebras.Comment: 32 page