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The self assembly of core-corona discs interacting via anisotropic potentials is investigated using Monte Carlo computer simulations. A minimal interaction potential that incorporates anisotropy in a simple way is introduced. It consists in…
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…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Solid materials possess both long-range order and some degree of disorder are critical for understanding the nature of crystal and glassy state, but how to controllable introduce specific type of disorder into a crystalline material is a…
We study coherent and radiative interactions induced among two or more quantum units, by coupling them to two-dimensional lattices acting as structured environments. This model can be representative of atoms trapped near photonic crystal…
The surface frustrated Lewis pairs (SFLPs) open up new opportunities for substituting noble metals in the activation and conversion of stable molecules. However, the applications of SFLPs on a larger scale are impeded by the complex…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
A reliable explanation for the underlying mechanism responsible for the persistent aggregation and self-assembly of colloidal 5 nm diamond nanoparticles is critical to the development of nanodiamond-based technologies. Although a number of…
The achievement of selectivity in the formation of cubic diamond is challenging due to the emergence of competing phases such as its hexagonal polymorph or clathrates possessing similar free energy. Although both polymorphs exhibit a…
Cubic energy materials such as thermoelectrics or hybrid perovskite materials are often understood to be highly disordered. In GeTe and related IV-VI compounds, this is thought to provide the low thermal conductivities needed for…
We demonstrate locally coherent heteroepitaxial growth of silicon carbide (SiC) on diamond, a result contrary to current understanding of heterojunctions as the lattice mismatch exceeds $20\%$. High-resolution transmission electron…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…
Quasicrystals whose building blocks are of mesoscopic rather than atomic scale have recently been discovered in several soft-matter systems. Contrary to metallurgic quasicrystals whose source of stability remains a question of great debate…
The diamond-SiC composite has a low density and the highest possible speed of sound among existing materials except for the diamond. The composite is synthesized by a complex exothermic chemical reaction between diamond powder and liquid…