Numerical Methods for Quasicrystals

Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization, and the approximate error of Simultaneous Diophantine Approximation which also determines the size of the domain necessary for accurate solution. As the approximate error decreases, the computational complexity grows rapidly, and moreover, the approximate error always exits unless the computational region is the full space. In this work we focus on the development of numerical method to compute quasicrystals with high accuracy. With the help of higher-dimensional reciprocal space, a new projection method is developed to compute quasicrystals. The approach enables us to calculate quasicrystals rather than crystalline approximants. Compared with the crystalline approximant method, the projection method overcomes the restrictions of the Simultaneous Diophantine Approximation, and can also use periodic boundary conditions conveniently. Meanwhile, the proposed method efficiently reduces the computational complexity through implementing in a unit cell and using pseudospectral method. For illustrative purpose we work with the Lifshitz-Petrich model, though our present algorithm will apply to more general systems including quasicrystals. We find that the projection method can maintain the rotational symmetry accurately. More significantly, the algorithm can calculate the free energy density to high precision.Comment: 27 pages, 8 figures, 6 table

Grain Boundary Loops in Graphene

Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological defects in graphene composed of a rotating sequence of dislocations that close on themselves, forming grain boundary loops that either conserve the number of atoms in the hexagonal lattice or accommodate vacancy/interstitial reconstruction, while leaving no unsatisfied bonds. One grain boundary loop is observed as a "flower" pattern in scanning tunneling microscopy (STM) studies of epitaxial graphene grown on SiC(0001). We show that the flower defect has the lowest energy per dislocation core of any known topological defect in graphene, providing a natural explanation for its growth via the coalescence of mobile dislocations.Comment: 23 pages, 7 figures. Revised title; expanded; updated reference

Rotational Symmetry Breaking in Sodium Doped Cuprates

For reasonable parameters a hole bound to a Na^{+} acceptor in Ca_{2-x}Na_{x}CuO_{2}Cl_{2} has a doubly degenerate ground state whose components can be represented as states with even (odd) reflection symmetry around the x(y) -axes. The conductance pattern for one state is anisotropic as the tip of a tunneling microscope scans above the Cu-O-Cu bonds along the x(y)-axes. This anisotropy is pronounced at lower voltages but is reduced at higher voltages. Qualitative agreement with recent experiments leads us to propose this effect as an explanation of the broken local rotational symmetry.Comment: 10 pages, 4 figure