Related papers: Deforming Diamond
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
We discuss prospects for detecting the two charm-related phenomena of $D^0$-${\bar D}^0$ mixing and weak radiative decays of $D$ mesons ({\it e.g.} $D\to K^* + \gamma$). A general update of particle-antiparticle mixing for the pseudoscalar…
The problem of the spontaneous breaking of the symmetry in the crystals with variable composition is discussed. The character of the variation of the inhomogeneous superstructure depending on the substitutional atom concentration has been…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
Soft materials, such as liquids, polymers, foams, gels, colloids, granular materials, and most soft biological materials, play an important role in our daily lives. From a mechanical viewpoint, soft materials can easily achieve large…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
Sensing techniques based on the negatively charged nitrogen-vacancy (NV) centre in diamond have emerged as promising candidates to characterise ultra-thin and 2D materials. An outstanding challenge to this goal is isolating the contribution…
We calculate mean square deviations for crystals in one and two dimensions. For the two dimensional lattices, we consider several distinct geometries (i.e. square, triangular, and honeycomb), and we find the same essential phenomena for…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
We present a detailed comparison of the structural predictions of the effective many-body Brenner potential with those of ab-initio studies for known reconstructions of diamond (100) and (111) surfaces. These results suggest high…
The mechanisms of void growth and coalescence are key contributors to the ductile failure of crystalline materials. At the grain scale, single crystal plastic anisotropy induces large strain localization leading to complex shape evolutions.…
Crystalline assemblages of identical sub-units packed together and elastically bent in the form of a torus have been found in the past ten years in a variety of systems of surprisingly different nature, such as viral capsids, self-assembled…
Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based…
A fit of amplitudes to the experimental branching ratios to two mesons is used to construct a new estimate of neutral $D$ mixing which includes $SU(3)$ breaking. The result is dominated by the experimental uncertainties. This suggests that…