Related papers: Crystal structure informed mesoscale deformation m…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
We study the thermodynamical properties of crystals of trapped ions which are laser cooled to two different temperatures in two separate regions. We show that these properties strongly depend on the structure of the ion crystal. Such…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…
The nanoscale moir\'e pattern formed at 2D transition metal dichalcogenide crystal (TMDC) heterostructures provides periodic trapping sites for excitons, which is essential for realizing various exotic phases such as artificial exciton…
On microscopic and mesoscopic scales, plastic flow of crystals is characterized by large intrinsic fluctuations. Deformation by crystallographic slip occurs in a sequence of intermittent bursts ('slip avalanches') with power-law size…
The structure and properties of water or ice are of great interest to researchers due to their importance in the biological, cryopreservation and environmental fields. Hexagonal ice (Ih) is a common ice phase in nature and has been…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
Manipulating the property of iso-frequency contour (IFC) will provide a powerful control for the interaction between light and matter. Importantly, hyperbolic metamaterials (HMMs), a class of artificial anisotropic materials with hyperbolic…
This article reports the experimentally clarified crystal structure of a recently discovered sulfur hydride in high temperature superconducting phase which has the highest critical temperature Tc over 200 K which has been ever reported. For…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
Crystalline topological insulators have recently become a powerful platform for realizing photonic topological states from microwaves to the visible. Appropriate geometric symmetries of the lattice are at the core of their functionality.…
The Heisenberg spin chain compound Sr3CuPtO6 is investigated by magnetic susceptibility and heat capacity measurements. Sr3CuPtO6 has an unconventional chain structure in the sense that i) the spin half copper atoms are arranged in a zigzag…
Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar)…
$\mathrm{Cu_2IrO_3}$ is among the newest layered honeycomb iridates and a promising candidate to harbor a Kitaev quantum spin liquid state. Here, we investigate the pressure and temperature dependence of its structure through a combination…
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…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…