相关论文: Amorphous indium phosphide from first principles
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…
The interstellar medium is characterised by an intricate filamentary network which exhibits complex structures. These show a variety of different shapes (e.g. junctions, rings, etc.) deviating strongly from the usually assumed cylindrical…
A wide variety of real random composites can be studied by means of prototypes of multiphase microstructures with a controllable spatial inhomogeneity. To create them, we propose a versatile model of randomly overlapping super-spheres of a…
Motivated by recent experiments, we consider theoretically the compression of droplets pinned at the bottom on a surface of finite area. We show that if the droplet is sufficiently compressed at the top by a surface, it will always develop…
Understanding the phase behaviour of mixtures continues to pose challenges, even for systems that might be considered "simple". Here we consider a very simple mixture of two colloidal and one non-adsorbing polymer species which can be…
The influence of hydride exposure on previously unreported self-assembled InP(As) nanostructures is investigated, showing an unexpected morphological variability with growth parameters, and producing a large family of InP(As) nanostructures…
As an empirical tool in materials science and engineering, the iconic phase diagram owes its robustness and practicality to the topological characteristics rooted in the celebrated Gibbs phase law (F = C - P + 2). When crossing the phase…
We comprehend the role of imperfections in materials consisting of interacting particles, arising from different origins on their universal features. Specifically, we report the static and dynamic responses in a cluster of Coulomb…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
Unlike in crystals, it is difficult to trace emergent material properties of amorphous solids to their underlying structure. Nevertheless, one can tune features of a disordered spring network, ranging from bulk elastic constants to specific…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
It has been hypothesized that liquid polyamorphism, the existence of multiple amorphous states in a single component substance, may be caused by molecular or supramolecular interconversion. A simple microscopic model [Caupin and Anisimov,…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
A significant part of the proteome is composed of intrinsically-disordered proteins (IDPs). These proteins do not fold into a well-defined structure and behave like ordinary polymers. In this work we consider IDPs which have the tendency to…
By studying numerically the phase-ordering kinetics of a two-dimensional ferromagnetic Ising model with quenched disorder -- either random bonds or random fields -- we show that a critical percolation structure forms in an early stage and…
Phase structure of rapidly quenched solid helium samples is studied by the NMR technique. The pulse NMR method is used for measurements of spin-lattice $T_1$ and spin-spin $T_2$ relaxation times and spin diffusion coefficient $D$ for all…