相关论文: Polymorphism in elemental silicon: Probabilistic i…
We quantitatively characterize the metastability in a multi-phase lattice Boltzmann model. The structure factor of density fluctuations is theoretically obtained and numerically verified to a high precision, for all simulated wave-vectors…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Mechanical deformation of amorphous solids can be described as consisting of an elastic part in which the stress increases linearly with strain, up to a yield point at which the solid either fractures or starts deforming plastically. It is…
Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
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…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
Multi-layer structures are ubiquitous in constructing metamaterial devices to realise various frontier applications including super-resolution imaging and invisibility cloaking. In this paper, we develop a general mathematical framework for…
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable,…