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Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
Surface plasmons with MHz-GHz energies are predicted by using milliparticles made of metamaterials that behave like metals in the radiofrequency range. In this work, the so-called Radioplasmonics is exploited to design scatterers embedded…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We propose a novel analytical model for anisotropic multi-layer cylindrical structures containing graphene layers. The general structure is formed by an aperiodic repetition of a three-layer sub-structure, where a graphene layer, with an…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
Metasurfaces, with their superior capability in manipulating the optical wavefront at the subwavelength scale and low manufacturing complexity, have shown great potential for planar photonics and novel optical devices. However, vector field…
This survey article describes a method for choosing uniformly at random from any finite set whose objects can be viewed as constituting a distributive lattice. The method is based on ideas of the author and David Wilson for using ``coupling…
We developed a rapid polymorphic screening approach based on contracting sessile microdroplets which offers several advantages: (1) achieves very high supersaturation to facilitate formation of metastable forms (2) allows systematic…
Metamaterials and metasurfaces are designed by periodically arranged subwavelength geometries, allowing a tailored manipulation of the electromagnetic response of matter. Here, we exploit temporal variations of permittivity inside…
Moir\'e superlattices - periodic orbital overlaps and lattice-reconstruction between sites of high atomic registry in vertically-stacked 2D layered materials - are quantum-active interfaces where non-trivial quantum phases on novel…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Irreversible adsorption of objects of different shapes and sizes on Euclidean, fractal and random lattices is studied. The adsorption process is modeled by using random sequential adsorption (RSA) algorithm. Objects are adsorbed on one-,…
Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate…
Ligands are the key to almost any strategy in the assembly of programmable nanocrystals (or nanoparticles) and must be accurately considered in any predictive model. Hard Spheres (or Shapes) provide the simplest and yet quite successful…
Correlated phenomena occur in quantum materials because of the delicate interplay between internal degrees of freedom, leading to multiple symmetry-broken quantum phases. Resolving the structure of these phases is a key challenge, often…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
We consider a composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions. This model is used to represent the morphology of heterogeneous solid propellants (HSP)…
In multilayer moir\'e heterostructures, the interference of multiple twist angles ubiquitously leads to tunable ultra-long-wavelength patterns known as supermoir\'e lattices. However, their impact on the system's many-body electronic phase…
A method of modelling the three-dimensional microstructure of random isotropic two-phase materials is proposed. The information required to implement the technique can be obtained from two-dimensional images of the microstructure. The…