Related papers: On the optimality of the rock-salt structure among…
We consider two-dimensional systems of point particles located on rectangular lattices and interacting via pairwise potentials. The goal of this paper is to investigate the phase transitions (and their nature) at fixed density for the…
We study the problem for the optimal charge distribution on the sites of a fixed Bravais lattice. In particular, we prove Born's conjecture about the optimality of the rock-salt alternate distribution of charges on a cubic lattice (and more…
We consider pairwise interaction energies and we investigate their minimizers among lattices with prescribed minimal vectors (length and coordination number), i.e. the one corresponding to the crystal's bonds. In particular, we show the…
We study a system of particles in two dimensions interacting via a dipolar long-range potential $D/r^3$ and subject to a square-lattice substrate potential $V({\bf r})$ with amplitude $V$ and lattice constant $b$. The isotropic interaction…
We investigate the local and global optimality of the triangular, square, simple cubic, face-centred-cubic (FCC), body-centred-cubic (BCC) lattices and the hexagonal-close-packing (HCP) structure for a potential energy per point generated…
We investigate lattice energies for radially symmetric, spatially extended particles interacting via a radial potential and arranged on the sites of a two-dimensional Bravais lattice. We show the global minimality of the triangular lattice…
In this paper, we focus on finite Bravais lattice energies per point in two dimensions. We compute the first and second derivatives of these energies. We prove that the Hessian at the square and the triangular lattice are diagonal and we…
We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D)…
We investigate lattices of instantons and the dimension-changing transitions between them. Our ultimate goal is the 3D->4D transition, which is holographically dual to the phase transition between the baryonic and the quarkyonic phases of…
A two species interacting system motivated by the density functional theory for triblock copolymers contains long range interaction that affects the two species differently. In a two species periodic assembly of discs, the two species…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
We present two-dimensional crystallization results in the square lattice for finite particle systems consisting of two different atomic types. We identify energy minimizers of configurational energies featuring two-body short-ranged…
Spontaneous charge ordering occurring in correlated systems may be considered as a possible route to generate effective lattice structures with unconventional couplings. For this purpose we investigate the phase diagram of doped extended…
We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…
The adsorbed atoms exhibit tendency to occupy a triangular lattice formed by periodic potential of the underlying crystal surface. Such a lattice is formed by, e.g., a single layer of graphane or the graphite surfaces as well as (111)…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
Inspired by natural cellular materials such as trabecular bone, lattice structures have been developed as a new type of lightweight material. In this paper we present a novel method to design lattice structures that conform with both the…
We algorithmically characterize the maximal contact number problem for finite congruent lattice sphere packings in $\mathbb{R}^d$ and show that in $\mathbb{R}^3$ this problem is equivalent to determining the maximal coordination of a…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…