Melting and Rippling Phenomenan in Two Dimensional Crystals with localized bonding

We calculate Root Mean Square (RMS) deviations from equilibrium for atoms in a two dimensional crystal with local (e.g. covalent) bonding between close neighbors. Large scale Monte Carlo calculations are in good agreement with analytical results obtained in the harmonic approximation. When motion is restricted to the plane, we find a slow (logarithmic) increase in fluctuations of the atoms about their equilibrium positions as the crystals are made larger and larger. We take into account fluctuations perpendicular to the lattice plane, manifest as undulating ripples, by examining dual layer systems with coupling between the layers to impart local rigidly (i.e. as in sheets of graphene made stiff by their finite thickness). Surprisingly, we find a rapid divergence with increasing system size in the vertical mean square deviations, independent of the strength of the interplanar coupling. We consider an attractive coupling to a flat substrate, finding that even a weak attraction significantly limits the amplitude and average wavelength of the ripples. We verify our results are generic by examining a variety of distinct geometries, obtaining the same phenomena in each case.Comment: 17 pages, 28 figure

Generating derivative structures: Algorithm and applications

We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found. We show several applications demonstrating how the algorithm can be used in materials design problems. We predict an altogether new crystal structure in Cd-Pt and Pd-Pt, and several new ground states in Pd-rich and Pt-rich binary systems

Exact results for the star lattice chiral spin liquid

We examine the star lattice Kitaev model whose ground state is a a chiral spin liquid. We fermionize the model such that the fermionic vacua are toric code states on an effective Kagome lattice. This implies that the Abelian phase of the system is inherited from the fermionic vacua and that time reversal symmetry is spontaneously broken at the level of the vacuum. In terms of these fermions we derive the Bloch-matrix Hamiltonians for the vortex free sector and its time reversed counterpart and illuminate the relationships between the sectors. The phase diagram for the model is shown to be a sphere in the space of coupling parameters around the triangles of the lattices. The abelian phase lies inside the sphere and the critical boundary between topologically distinct Abelian and non-Abelian phases lies on the surface. Outside the sphere the system is generically gapped except in the planes where the coupling parameters are zero. These cases correspond to bipartite lattice structures and the dispersion relations are similar to that of the original Kitaev honeycomb model. In a further analysis we demonstrate the three-fold non-Abelian groundstate degeneracy on a torus by explicit calculation.Comment: 7 pages, 8 figure

Melting of three-sublattice order in easy-axis antiferromagnets on triangular and Kagome lattices

When the constituent spins have an energetic preference to lie along an easy-axis, triangular and Kagome lattice antiferromagnets often develop long-range order that distinguishes the three sublattices of the underlying triangular Bravais lattice. In zero magnetic field, this three-sublattice order melts {\em either} in a two-step manner, {\em i.e.} via an intermediate phase with power-law three-sublattice order controlled by a temperature dependent exponent $\eta(T) \in (\frac{1}{9},\frac{1}{4})$, {\em or} via a transition in the three-state Potts universality class. Here, I predict that the uniform susceptibility to a small easy-axis field $B$ diverges as $\chi(B) \sim |B|^{-\frac{4 - 18 \eta}{4-9\eta}}$ in a large part of the intermediate power-law ordered phase (corresponding to $\eta(T) \in (\frac{1}{9},\frac{2}{9})$), providing an easy-to-measure thermodynamic signature of two-step melting. I also show that these two melting scenarios can be generically connected via an intervening multicritical point, and obtain numerical estimates of multicritical exponents.Comment: Revised version (under review at Phys. Rev. Lett.